Chemical : (2,5-Dimethylphenyl){2-[(piperidin-1-yl)methyl]phenyl}methanone
Casrn : 898773-27-8 |
MolName : (2,5-Dimethylphenyl){2-[(piperidin-1-yl)methyl]phenyl}methanone |
MolecularFormula : C21H25NO |
Smiles : Cc1cc(C(c2c(CN3CCCCC3)cccc2)=O)c(C)cc1 |
InChI : InChI=1S/C21H25NO/c1-16-10-11-17(2)20(14-16)21(23)19-9-5-4-8-18(19)15-22-12-6-3-7-13-22/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3 |
InChIK : AGDLCTMHGZQBJL-UHFFFAOYSA-N |
CanonicalSyTyLFy : b049aae9c36b5e4d |
TotalMolweight : 307.436 |
Molweight : 307.436 |
MonoisotopicMass : 307.193614 |
CLogP : 4.2333 |
CLogS : -4.874 |
H Acceptors : 2 |
TotalSurfaceArea : 254.65 |
Relative PSA : 0.065148 |
PolarSurfaceArea : 20.31 |
Druglikeness : 1.42 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52174 |
Molecula Flexibility : 0.53495 |
Molecular Complexity : 0.73369 |
Fragments : 1 |
Non HAtoms : 23 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |