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

• ChemBase编号: 438924
• 分子式: C22H31N3O3S
• 平均质量: 417.56484
• 单一同位素质量: 417.20861287
• SMILES: C1(C(=O)N(Cc2cc(SC)ccc2)C)CN(C(=O)CC1)CCCN1C(=O)CCC1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O)C
• InChI: InChI=1S/C22H31N3O3S/c1-23(15-17-6-3-7-19(14-17)29-2)22(28)18-9-10-21(27)25(16-18)13-5-12-24-11-4-8-20(24)26/h3,6-7,14,18H,4-5,8-13,15-16H2,1-2H3
• InChIKey: JDTSIAFUXJUJJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.99288845
• LogD (pH = 7.4): 0.99288875
• Log P: 0.99288875
• 摩尔折射率: 116.8796 cm^3
• 极化性: 45.00874 Å^3
• 极化表面积: 60.93 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: 0
• Log P: 1.5
• LOG S: -1.87
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 7