3-(3-chlorophenyl)-3-phenyl-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide

• ChemBase ID: 641126
• Molecular Formular: C21H24ClNO2
• Molecular Mass: 357.87376
• Monoisotopic Mass: 357.14955669
• SMILES: C(=O)(CC(c1cc(Cl)ccc1)c1ccccc1)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)CC(c1cccc(c1)Cl)c1ccccc1
• InChI: InChI=1S/C21H24ClNO2/c22-17-8-4-7-16(13-17)20(15-5-2-1-3-6-15)14-21(25)23-18-9-11-19(24)12-10-18/h1-8,13,18-20,24H,9-12,14H2,(H,23,25)/t18-,19-,20?
• InChIKey: WUJXSEUAMBPKAC-ORXZLVCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-3-phenyl-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
• IUPAC Traditional name: 3-(3-chlorophenyl)-3-phenyl-N-[(1r,4r)-4-hydroxycyclohexyl]propanamide
• Synonyms: 3-(3-chlorophenyl)-N-(trans-4-hydroxycyclohexyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.86397
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.909716
• LogD (pH = 7.4): 3.909716
• Log P: 3.909716
• Molar Refractivity: 100.8176 cm^3
• Polarizability: 39.45216 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.11
• LOG S: -5.4
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5