N-cyclopentyl-N'-(pyridin-2-ylmethyl)butanediamide

• ChemBase编号: 421013
• 分子式: C15H21N3O2
• 平均质量: 275.34614
• 单一同位素质量: 275.16337693
• SMILES: C(=O)(NC1CCCC1)CCC(=O)NCc1ncccc1
• Canonical SMILES: O=C(NCc1ccccn1)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C15H21N3O2/c19-14(17-11-13-7-3-4-10-16-13)8-9-15(20)18-12-5-1-2-6-12/h3-4,7,10,12H,1-2,5-6,8-9,11H2,(H,17,19)(H,18,20)
• InChIKey: QUPFCLMKJJUSBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-(pyridin-2-ylmethyl)butanediamide
• IUPAC传统名: N-cyclopentyl-N'-(pyridin-2-ylmethyl)succinamide
• 别名: N-cyclopentyl-N'-(pyridin-2-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 15.061055
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35997576
• LogD (pH = 7.4): 0.37772694
• Log P: 0.3779584
• 摩尔折射率: 75.3215 cm^3
• 极化性: 29.537933 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: 0.44
• LOG S: -0.29
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6