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

• ChemBase ID: 609314
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)(C(Cc1ccc(cc1)O)c1ccccc1)N[C@@H]1CC[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)NC(=O)C(c1ccccc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C21H26N2O2/c22-17-8-10-18(11-9-17)23-21(25)20(16-4-2-1-3-5-16)14-15-6-12-19(24)13-7-15/h1-7,12-13,17-18,20,24H,8-11,14,22H2,(H,23,25)/t17-,18+,20?
• InChIKey: CYLDEEZZSYEZEV-UFRUDQCGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.416403
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.13318163
• LogD (pH = 7.4): 0.6961811
• Log P: 2.3266568
• Molar Refractivity: 99.6771 cm^3
• Polarizability: 39.117104 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.25
• LOG S: -3.01
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5