Chemical : (1-benzyl-3-piperidinyl)methanol
Casrn : 85387-44-6 |
MolName : (1-benzyl-3-piperidinyl)methanol |
MolecularFormula : C13H19NO |
Smiles : OCC1CN(Cc2ccccc2)CCC1 |
InChI : InChI=1S/C13H19NO/c15-11-13-7-4-8-14(10-13)9-12-5-2-1-3-6-12/h1-3,5-6,13,15H,4,7-11H2/t13-/m0/s1 |
InChIK : GEXYNZFTVPXBBB-ZDUSSCGKSA-N |
CanonicalSyTyLFy : 9200b0ac527ad42a |
TotalMolweight : 205.3 |
Molweight : 205.3 |
MonoisotopicMass : 205.146664 |
CLogP : 1.7581 |
CLogS : -1.739 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 171.47 |
Relative PSA : 0.097102 |
PolarSurfaceArea : 23.47 |
Druglikeness : -1.104 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.51587 |
Molecular Complexity : 0.58251 |
Fragments : 1 |
Non HAtoms : 15 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |