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

• ChemBase编号: 387538
• 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)Nc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)NC(=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)17-12-5-7-13(21-4)8-6-12/h5-8,20H,9-11H2,1-4H3,(H,17,19)/t16-/m0/s1
• InChIKey: GKOKNMLIPLCVFG-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.426495
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.5232913
• LogD (pH = 7.4): 2.5232909
• Log P: 2.5232913
• 摩尔折射率: 89.2718 cm^3
• 极化性: 34.006557 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: 2.42
• LOG S: -3.52
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2