4-hydroxy-N,1-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 624699
• 分子式: C16H24N2O2S
• 平均质量: 308.43896
• 单一同位素质量: 308.15584902
• SMILES: C(=O)(C1(CCN(CC1)C)O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1(O)CCN(CC1)C)C
• InChI: InChI=1S/C16H24N2O2S/c1-17-9-7-16(20,8-10-17)15(19)18(2)12-13-5-4-6-14(11-13)21-3/h4-6,11,20H,7-10,12H2,1-3H3
• InChIKey: FSOMSIHTWVSISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N,1-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-N,1-dimethyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 4-hydroxy-N,1-dimethyl-N-[3-(methylthio)benzyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.727471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.47683
• LogD (pH = 7.4): 0.29650816
• Log P: 1.2074593
• 摩尔折射率: 88.8239 cm^3
• 极化性: 34.407066 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.05
• LOG S: -2.35
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4