N-cyclopentyl-N'-[2-(pyridin-3-ylformamido)ethyl]butanediamide

• ChemBase编号: 368570
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C(=O)(c1cnccc1)NCCNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H24N4O3/c22-15(7-8-16(23)21-14-5-1-2-6-14)19-10-11-20-17(24)13-4-3-9-18-12-13/h3-4,9,12,14H,1-2,5-8,10-11H2,(H,19,22)(H,20,24)(H,21,23)
• InChIKey: NBFPIGCNORQYMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[2-(pyridin-3-ylformamido)ethyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[2-(pyridin-3-ylformamido)ethyl]succinamide
• 别名: N-cyclopentyl-N'-{2-[(pyridin-3-ylcarbonyl)amino]ethyl}succinamide

理论计算性质

JChem

• Acid pKa: 13.806943
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5570509
• LogD (pH = 7.4): -0.55201423
• Log P: -0.5519494
• 摩尔折射率: 89.2952 cm^3
• 极化性: 34.2528 Å^3
• 极化表面积: 100.19 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: 4
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.15
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 8