(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-N-(4-phenoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 711612
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: C(=O)(N1CC([C@](CC1)(O)COC)(C)C)Nc1ccc(Oc2ccccc2)cc1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Nc1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C22H28N2O4/c1-21(2)15-24(14-13-22(21,26)16-27-3)20(25)23-17-9-11-19(12-10-17)28-18-7-5-4-6-8-18/h4-12,26H,13-16H2,1-3H3,(H,23,25)/t22-/m1/s1
• InChIKey: RFJBHZNYSJNDOG-JOCHJYFZSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: (4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-N-(4-phenoxyphenyl)piperidine-1-carboxamide
• 别名: (4S*)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-N-(4-phenoxyphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.382825
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9915779
• LogD (pH = 7.4): 2.9915774
• Log P: 2.9915779
• 摩尔折射率: 109.0486 cm^3
• 极化性: 41.985588 Å^3
• 极化表面积: 71.03 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: 3.1
• LOG S: -4.65
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5