N-cyclopentyl-N'-ethyl-N'-(pyridin-4-ylmethyl)butanediamide

• ChemBase编号: 317912
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(N(Cc1ccncc1)CC)CCC(=O)NC1CCCC1
• Canonical SMILES: CCN(C(=O)CCC(=O)NC1CCCC1)Cc1ccncc1
• InChI: InChI=1S/C17H25N3O2/c1-2-20(13-14-9-11-18-12-10-14)17(22)8-7-16(21)19-15-5-3-4-6-15/h9-12,15H,2-8,13H2,1H3,(H,19,21)
• InChIKey: PIGVCBNZZNINOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-ethyl-N'-(pyridin-4-ylmethyl)butanediamide
• IUPAC传统名: N-cyclopentyl-N'-ethyl-N'-(pyridin-4-ylmethyl)succinamide
• 别名: N'-cyclopentyl-N-ethyl-N-(pyridin-4-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 15.553225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7673665
• LogD (pH = 7.4): 0.8753509
• Log P: 0.8769705
• 摩尔折射率: 85.489 cm^3
• 极化性: 33.214436 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: 1.18
• LOG S: -1.12
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7