1-(4-chlorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]cyclohexane-1-carboxamide

• ChemBase ID: 744798
• Molecular Formular: C18H25ClN2O2
• Molecular Mass: 336.8563
• Monoisotopic Mass: 336.16045573
• SMILES: C(=O)(C1(c2ccc(cc2)Cl)CCCCC1)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)C1(CCCCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN2O2/c19-14-6-4-13(5-7-14)18(9-2-1-3-10-18)17(23)21-15-8-11-20-12-16(15)22/h4-7,15-16,20,22H,1-3,8-12H2,(H,21,23)/t15-,16-/m1/s1
• InChIKey: MQZADOVWTYLZHI-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]cyclohexane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]cyclohexane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.569075
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6030361
• LogD (pH = 7.4): 0.56641984
• Log P: 2.5542164
• Molar Refractivity: 91.2191 cm^3
• Polarizability: 36.18732 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.33
• LOG S: -3.65
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3