(4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide

• ChemBase编号: 635318
• 分子式: C16H20ClF3N2O2
• 平均质量: 364.7904096
• 单一同位素质量: 364.11654023
• SMILES: C(=O)(N1CC([C@](CC1)(O)C)(C)C)Nc1cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C(N1CC[C@](C(C1)(C)C)(C)O)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H20ClF3N2O2/c1-14(2)9-22(7-6-15(14,3)24)13(23)21-12-8-10(16(18,19)20)4-5-11(12)17/h4-5,8,24H,6-7,9H2,1-3H3,(H,21,23)/t15-/m0/s1
• InChIKey: VMXSQQRAYRHOFN-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
• IUPAC传统名: (4S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide
• 别名: (4S*)-N-[2-chloro-5-(trifluoromethyl)phenyl]-4-hydroxy-3,3,4-trimethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.947071
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3769672
• LogD (pH = 7.4): 3.3769557
• Log P: 3.3769674
• 摩尔折射率: 87.2914 cm^3
• 极化性: 32.228344 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.0
• LOG S: -5.28
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2