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

• ChemBase编号: 751787
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: C(=O)(N1CC([C@](CC1)(O)COC)(C)C)Nc1ccc(SC)cc1
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)Nc1ccc(cc1)SC
• InChI: InChI=1S/C17H26N2O3S/c1-16(2)11-19(10-9-17(16,21)12-22-3)15(20)18-13-5-7-14(23-4)8-6-13/h5-8,21H,9-12H2,1-4H3,(H,18,20)/t17-/m1/s1
• InChIKey: AFAPXBQLOWKCJU-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.202564
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1195078
• LogD (pH = 7.4): 2.1195073
• Log P: 2.1195078
• 摩尔折射率: 95.5667 cm^3
• 极化性: 36.54767 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: -3.27
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4