(4S)-4-hydroxy-N-(4-methoxy-2-methylphenyl)-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide

• ChemBase编号: 567319
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: C(=O)(N1CC([C@](CC1)(O)COC)(C)C)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C18H28N2O4/c1-13-10-14(24-5)6-7-15(13)19-16(21)20-9-8-18(22,12-23-4)17(2,3)11-20/h6-7,10,22H,8-9,11-12H2,1-5H3,(H,19,21)/t18-/m1/s1
• InChIKey: IHUQJYVQYLGXAB-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-hydroxy-N-(4-methoxy-2-methylphenyl)-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide
• IUPAC传统名: (4S)-4-hydroxy-N-(4-methoxy-2-methylphenyl)-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide
• 别名: (4S*)-4-hydroxy-4-(methoxymethyl)-N-(4-methoxy-2-methylphenyl)-3,3-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.468749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8470408
• LogD (pH = 7.4): 1.8470405
• Log P: 1.8470409
• 摩尔折射率: 94.3122 cm^3
• 极化性: 35.957417 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -3.18
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4