N-cyclopentyl-N'-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}butanediamide

• ChemBase编号: 315014
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(c(ncc1)C)c1ccc(CNC(=O)CCC(=O)NC2CCCC2)cc1
• Canonical SMILES: O=C(CCC(=O)NC1CCCC1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H26N4O2/c1-15-21-12-13-24(15)18-8-6-16(7-9-18)14-22-19(25)10-11-20(26)23-17-4-2-3-5-17/h6-9,12-13,17H,2-5,10-11,14H2,1H3,(H,22,25)(H,23,26)
• InChIKey: IHKDHYLYFZGUST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-{[4-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}butanediamide
• IUPAC传统名: N-cyclopentyl-N'-{[4-(2-methylimidazol-1-yl)phenyl]methyl}succinamide
• 别名: N-cyclopentyl-N'-[4-(2-methyl-1H-imidazol-1-yl)benzyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.466076
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4482009
• LogD (pH = 7.4): 1.2661704
• Log P: 1.4003881
• 摩尔折射率: 110.3897 cm^3
• 极化性: 39.276012 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 1.95
• LOG S: -3.45
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 7