(1s,4s)-4-hydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclohexane-1-carboxamide

• ChemBase ID: 736380
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CC1)O)C(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C20H24N2O3/c1-25-18-8-4-14(5-9-18)19(15-10-12-21-13-11-15)22-20(24)16-2-6-17(23)7-3-16/h4-5,8-13,16-17,19,23H,2-3,6-7H2,1H3,(H,22,24)/t16-,17+,19?
• InChIKey: BEJSEXPYSQUYLM-JJTKIYQPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-hydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclohexane-1-carboxamide
• IUPAC Traditional name: (1s,4s)-4-hydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclohexane-1-carboxamide
• Synonyms: cis-4-hydroxy-N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.989836
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9472563
• LogD (pH = 7.4): 2.0519774
• Log P: 2.053541
• Molar Refractivity: 95.436 cm^3
• Polarizability: 37.362774 Å^3
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -1.46
• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5