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

• ChemBase编号: 523702
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(N1CC([C@](CC1)(O)COC)(C)C)Nc1c(c(ccc1)C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Nc1cccc(c1C)C
• InChI: InChI=1S/C18H28N2O3/c1-13-7-6-8-15(14(13)2)19-16(21)20-10-9-18(22,12-23-5)17(3,4)11-20/h6-8,22H,9-12H2,1-5H3,(H,19,21)/t18-/m1/s1
• InChIKey: BRHGASBSKURSFU-GOSISDBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.276486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5181334
• LogD (pH = 7.4): 2.518133
• Log P: 2.5181334
• 摩尔折射率: 92.8902 cm^3
• 极化性: 35.190342 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.59
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3