N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 677334
• 分子式: C21H29N3O3S
• 平均质量: 403.53826
• 单一同位素质量: 403.1929628
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(SC)cc2)C1)CCCN1C(=O)CCC1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C21H29N3O3S/c1-28-18-8-5-16(6-9-18)14-22-21(27)17-7-10-20(26)24(15-17)13-3-12-23-11-2-4-19(23)25/h5-6,8-9,17H,2-4,7,10-15H2,1H3,(H,22,27)
• InChIKey: LMTSDQGVJXIWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carboxamide
• 别名: N-[4-(methylthio)benzyl]-6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.30102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7692125
• LogD (pH = 7.4): 0.76921266
• Log P: 0.76921266
• 摩尔折射率: 111.9829 cm^3
• 极化性: 43.170193 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.59
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7