(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 518136
• 分子式: C17H23F3N2O3
• 平均质量: 360.3713296
• 单一同位素质量: 360.16607727
• SMILES: C(=O)(N1CC([C@](CC1)(O)COC)(C)C)Nc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N2O3/c1-15(2)10-22(9-8-16(15,24)11-25-3)14(23)21-13-6-4-12(5-7-13)17(18,19)20/h4-7,24H,8-11H2,1-3H3,(H,21,23)/t16-/m1/s1
• InChIKey: BVNXOQZVOTXMAX-MRXNPFEDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.151475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3691392
• LogD (pH = 7.4): 2.3691385
• Log P: 2.3691392
• 摩尔折射率: 88.7815 cm^3
• 极化性: 32.826775 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: 2.49
• LOG S: -3.95
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4