1-[2-(dimethylamino)ethyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 378297
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(SC)cc2)C1)CCN(C)C
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C18H27N3O2S/c1-20(2)10-11-21-13-15(6-9-17(21)22)18(23)19-12-14-4-7-16(24-3)8-5-14/h4-5,7-8,15H,6,9-13H2,1-3H3,(H,19,23)
• InChIKey: OOSIDUSHPGNLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[4-(methylthio)benzyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.601921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.59932
• LogD (pH = 7.4): 0.15599388
• Log P: 1.2553556
• 摩尔折射率: 99.951 cm^3
• 极化性: 38.67975 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -1.82
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5