N'-[(6-chloropyridin-3-yl)methyl]-N-cyclopentylbutanediamide

• ChemBase编号: 665969
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: n1c(Cl)ccc(c1)CNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NCc1ccc(nc1)Cl)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C15H20ClN3O2/c16-13-6-5-11(9-17-13)10-18-14(20)7-8-15(21)19-12-3-1-2-4-12/h5-6,9,12H,1-4,7-8,10H2,(H,18,20)(H,19,21)
• InChIKey: UBEKRRUBYINJRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(6-chloropyridin-3-yl)methyl]-N-cyclopentylbutanediamide
• IUPAC传统名: N'-[(6-chloropyridin-3-yl)methyl]-N-cyclopentylsuccinamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-N'-cyclopentylsuccinamide

理论计算性质

JChem

• Acid pKa: 14.437535
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1206995
• LogD (pH = 7.4): 1.1207082
• Log P: 1.1207083
• 摩尔折射率: 81.7098 cm^3
• 极化性: 31.498917 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.52
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6