N-[3-(methylsulfanyl)phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 470868
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: C(=O)(N1C(CCN2C(=O)CCC2)CCCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCCC1CCN1CCCC1=O
• InChI: InChI=1S/C19H27N3O2S/c1-25-17-8-4-6-15(14-17)20-19(24)22-12-3-2-7-16(22)10-13-21-11-5-9-18(21)23/h4,6,8,14,16H,2-3,5,7,9-13H2,1H3,(H,20,24)
• InChIKey: VNOWKALSERQEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylsulfanyl)phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-[3-(methylsulfanyl)phenyl]-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxamide
• 别名: N-[3-(methylthio)phenyl]-2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.175472
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3956146
• LogD (pH = 7.4): 2.395614
• Log P: 2.3956146
• 摩尔折射率: 104.0132 cm^3
• 极化性: 39.395863 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.6
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5