N-cyclopentyl-N'-[2-(pyridin-4-ylformamido)ethyl]butanediamide

• ChemBase编号: 685987
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C(=O)(c1ccncc1)NCCNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCNC(=O)c1ccncc1
• InChI: InChI=1S/C17H24N4O3/c22-15(5-6-16(23)21-14-3-1-2-4-14)19-11-12-20-17(24)13-7-9-18-10-8-13/h7-10,14H,1-6,11-12H2,(H,19,22)(H,20,24)(H,21,23)
• InChIKey: FJPNDTAFONPEDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[2-(pyridin-4-ylformamido)ethyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[2-(pyridin-4-ylformamido)ethyl]succinamide
• 别名: N-cyclopentyl-N'-[2-(isonicotinoylamino)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.1100645
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5551003
• LogD (pH = 7.4): -0.5519893
• Log P: -0.5519494
• 摩尔折射率: 89.2952 cm^3
• 极化性: 34.25215 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