N-cyclopentyl-N'-{2-[(4-methylpyridin-2-yl)amino]ethyl}butanediamide

• ChemBase编号: 429841
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(NC1CCCC1)CCC(=O)NCCNc1nccc(c1)C
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCNc1nccc(c1)C
• InChI: InChI=1S/C17H26N4O2/c1-13-8-9-18-15(12-13)19-10-11-20-16(22)6-7-17(23)21-14-4-2-3-5-14/h8-9,12,14H,2-7,10-11H2,1H3,(H,18,19)(H,20,22)(H,21,23)
• InChIKey: FNSYDGAVOANNGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-{2-[(4-methylpyridin-2-yl)amino]ethyl}butanediamide
• IUPAC传统名: N-cyclopentyl-N'-{2-[(4-methylpyridin-2-yl)amino]ethyl}succinamide
• 别名: N-cyclopentyl-N'-{2-[(4-methylpyridin-2-yl)amino]ethyl}succinamide

理论计算性质

JChem

• Acid pKa: 15.296019
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.40247318
• LogD (pH = 7.4): 0.6603828
• Log P: 0.9543913
• 摩尔折射率: 90.8686 cm^3
• 极化性: 34.28869 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.17
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 8