N-cyclopentyl-N'-[1-(3-methylpyridin-2-yl)propyl]butanediamide

• ChemBase编号: 545620
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(C(NC(=O)CCC(=O)NC2CCCC2)CC)ncccc1C
• Canonical SMILES: CCC(c1ncccc1C)NC(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C18H27N3O2/c1-3-15(18-13(2)7-6-12-19-18)21-17(23)11-10-16(22)20-14-8-4-5-9-14/h6-7,12,14-15H,3-5,8-11H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: VSJXKJGHVQZMHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[1-(3-methylpyridin-2-yl)propyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[1-(3-methylpyridin-2-yl)propyl]succinamide
• 别名: N-cyclopentyl-N'-[1-(3-methylpyridin-2-yl)propyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.803675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9354485
• LogD (pH = 7.4): 1.9820361
• Log P: 1.9826664
• 摩尔折射率: 89.3806 cm^3
• 极化性: 34.9792 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 1.73
• LOG S: -1.69
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 7