N-(4-{[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase ID: 559901
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(C[C@H]([C@H](c2cc(OC)ccc2)CC1)O)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H26N2O3/c1-15(24)22-18-8-6-16(7-9-18)13-23-11-10-20(21(25)14-23)17-4-3-5-19(12-17)26-2/h3-9,12,20-21,25H,10-11,13-14H2,1-2H3,(H,22,24)/t20-,21+/m0/s1
• InChIKey: RIOWVISSRNRYSU-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[(3S*,4S*)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.101917
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67579395
• LogD (pH = 7.4): 1.0581546
• Log P: 2.268921
• Molar Refractivity: 103.997 cm^3
• Polarizability: 39.7029 Å^3
• Polar Surface Area: 61.8 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: 2.41
• LOG S: -3.84
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5