N-cyclopentyl-N'-{3-[(5-methylpyridin-2-yl)amino]propyl}butanediamide

• ChemBase编号: 549440
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: n1c(NCCCNC(=O)CCC(=O)NC2CCCC2)ccc(c1)C
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCCCNc1ccc(cn1)C
• InChI: InChI=1S/C18H28N4O2/c1-14-7-8-16(21-13-14)19-11-4-12-20-17(23)9-10-18(24)22-15-5-2-3-6-15/h7-8,13,15H,2-6,9-12H2,1H3,(H,19,21)(H,20,23)(H,22,24)
• InChIKey: QIILSMYGMPDFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-{3-[(5-methylpyridin-2-yl)amino]propyl}butanediamide
• IUPAC传统名: N-cyclopentyl-N'-{3-[(5-methylpyridin-2-yl)amino]propyl}succinamide
• 别名: N-cyclopentyl-N'-{3-[(5-methylpyridin-2-yl)amino]propyl}succinamide

理论计算性质

JChem

• Acid pKa: 15.472173
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.20492266
• LogD (pH = 7.4): 0.86733884
• Log P: 1.014351
• 摩尔折射率: 95.734 cm^3
• 极化性: 36.12768 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.53
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 9