(4S)-4-hydroxy-3,3,4-trimethyl-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 591531
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: C(=O)(N1CC([C@](CC1)(O)C)(C)C)Nc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H24N2O2S/c1-15(2)11-18(10-9-16(15,3)20)14(19)17-12-7-5-6-8-13(12)21-4/h5-8,20H,9-11H2,1-4H3,(H,17,19)/t16-/m0/s1
• InChIKey: FOFUNOVPORCISI-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-hydroxy-3,3,4-trimethyl-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: (4S)-4-hydroxy-3,3,4-trimethyl-N-[2-(methylsulfanyl)phenyl]piperidine-1-carboxamide
• 别名: (4S*)-4-hydroxy-3,3,4-trimethyl-N-[2-(methylthio)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.452888
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5232913
• LogD (pH = 7.4): 2.5232878
• Log P: 2.5232913
• 摩尔折射率: 89.2718 cm^3
• 极化性: 34.011387 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: 2.3
• LOG S: -3.41
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2