Chemical : (2-Chlorophenyl){2-[(piperidin-1-yl)methyl]phenyl}methanone
Casrn : 804437-65-8 |
MolName : (2-Chlorophenyl){2-[(piperidin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C19H20NOCl |
Smiles : O=C(c1c(CN2CCCCC2)cccc1)c(cccc1)c1Cl |
InChI : InChI=1S/C19H20ClNO/c20-18-11-5-4-10-17(18)19(22)16-9-3-2-8-15(16)14-21-12-6-1-7-13-21/h2-5,8-11H,1,6-7,12-14H2 |
InChIK : SRQUZDJJZGWTRP-UHFFFAOYSA-N |
CanonicalSyTyLFy : d1b3661ac389b9bc |
TotalMolweight : 313.827 |
Molweight : 313.827 |
MonoisotopicMass : 313.123341 |
CLogP : 4.1515 |
CLogS : -4.922 |
H Acceptors : 2 |
TotalSurfaceArea : 245.55 |
Relative PSA : 0.067563 |
PolarSurfaceArea : 20.31 |
Druglikeness : 1.533 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54545 |
Molecula Flexibility : 0.52923 |
Molecular Complexity : 0.77117 |
Fragments : 1 |
Non HAtoms : 22 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |