4-chlorophenyl N-methyl-N-[(1r,4r)-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl]carbamate

• ChemBase ID: 3398
• Molecular Formular: C26H33ClN2O2
• Molecular Mass: 441.00542
• Monoisotopic Mass: 440.22305599
• SMILES: CN([C@H]1CC[C@@H](CC1)c1ccc(CN2CCCCC2)cc1)C(=O)Oc1ccc(Cl)cc1
• Canonical SMILES: CN(C(=O)Oc1ccc(cc1)Cl)[C@@H]1CC[C@H](CC1)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C26H33ClN2O2/c1-28(26(30)31-25-15-11-23(27)12-16-25)24-13-9-22(10-14-24)21-7-5-20(6-8-21)19-29-17-3-2-4-18-29/h5-8,11-12,15-16,22,24H,2-4,9-10,13-14,17-19H2,1H3/t22-,24-
• InChIKey: AMKFOVYTEUFMCU-HCGLCNNCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorophenyl N-methyl-N-[(1r,4r)-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl]carbamate
• IUPAC Traditional name: 4-chlorophenyl N-methyl-N-[(1r,4r)-4-[4-(piperidin-1-ylmethyl)phenyl]cyclohexyl]carbamate
• Synonyms: Methyl-[4-(4-Piperidine-1-Ylmethyl-Phenyl)-Cyclohexyl]-Carbaminic Acid-(4-Chlorophenyl)-Ester

Database IDs

• PubChem SID: 160966838; 46505579
• PubChem CID: 447562

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.973166
• LogD (pH = 7.4): 4.378499
• Log P: 6.3102145
• Molar Refractivity: 126.8078 cm^3
• Polarizability: 49.430023 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 6.1
• LOG S: -6.1
• Solubility (Water): 3.47e-04 g/l

DETAILS

DrugBank - DB03748

Drug information: experimental