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

• ChemBase编号: 500470
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)CCC(C(=O)NCc2cc(SC)ccc2)C1)CCc1ncccc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C21H25N3O2S/c1-27-19-7-4-5-16(13-19)14-23-21(26)17-8-9-20(25)24(15-17)12-10-18-6-2-3-11-22-18/h2-7,11,13,17H,8-10,12,14-15H2,1H3,(H,23,26)
• InChIKey: UGWYILKQROOGCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.233873
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0180235
• LogD (pH = 7.4): 2.061412
• Log P: 2.0619965
• 摩尔折射率: 108.5648 cm^3
• 极化性: 42.164764 Å^3
• 极化表面积: 62.3 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: -4.14
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6