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

• ChemBase编号: 559901
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-(4-{[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(3S,4S)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[(3S*,4S*)-3-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.101917
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.67579395
• LogD (pH = 7.4): 1.0581546
• Log P: 2.268921
• 摩尔折射率: 103.997 cm^3
• 极化性: 39.7029 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.84
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5