(4S)-N-[(2-fluorophenyl)methyl]-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide

• ChemBase编号: 628529
• 分子式: C17H25FN2O3
• 平均质量: 324.3904032
• 单一同位素质量: 324.18492089
• SMILES: N1(C(=O)NCc2c(F)cccc2)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C17H25FN2O3/c1-16(2)11-20(9-8-17(16,22)12-23-3)15(21)19-10-13-6-4-5-7-14(13)18/h4-7,22H,8-12H2,1-3H3,(H,19,21)/t17-/m1/s1
• InChIKey: SCTVGZVBVYZAKR-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-N-[(2-fluorophenyl)methyl]-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide
• IUPAC传统名: (4S)-N-[(2-fluorophenyl)methyl]-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide
• 别名: (4S*)-N-(2-fluorobenzyl)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.502149
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3408971
• LogD (pH = 7.4): 1.340897
• Log P: 1.3408973
• 摩尔折射率: 86.0784 cm^3
• 极化性: 33.211777 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -3.16
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4