3-(2-chlorophenyl)-3-phenyl-N-[(1s,4s)-4-aminocyclohexyl]propanamide

• ChemBase ID: 357644
• Molecular Formular: C21H25ClN2O
• Molecular Mass: 356.889
• Monoisotopic Mass: 356.16554111
• SMILES: C(c1c(Cl)cccc1)(CC(=O)N[C@@H]1CC[C@H](N)CC1)c1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C21H25ClN2O/c22-20-9-5-4-8-18(20)19(15-6-2-1-3-7-15)14-21(25)24-17-12-10-16(23)11-13-17/h1-9,16-17,19H,10-14,23H2,(H,24,25)/t16-,17+,19?
• InChIKey: SFVOJTUMQAZTPB-JJTKIYQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-3-phenyl-N-[(1s,4s)-4-aminocyclohexyl]propanamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-3-phenyl-N-[(1s,4s)-4-aminocyclohexyl]propanamide
• Synonyms: N-(cis-4-aminocyclohexyl)-3-(2-chlorophenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.190343
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7800433
• LogD (pH = 7.4): 1.2333127
• Log P: 3.8028343
• Molar Refractivity: 102.4751 cm^3
• Polarizability: 40.370224 Å^3
• Polar Surface Area: 55.12 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: 3.62
• LOG S: -4.89
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5