N-cyclopentyl-N'-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}butanediamide

• ChemBase编号: 738429
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: N1(CC(CNC(=O)CCC(=O)NC2CCCC2)CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)CNC(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C17H31N3O3/c21-11-10-20-9-3-4-14(13-20)12-18-16(22)7-8-17(23)19-15-5-1-2-6-15/h14-15,21H,1-13H2,(H,18,22)(H,19,23)
• InChIKey: ZTTGOPVTJQALDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}butanediamide
• IUPAC传统名: N-cyclopentyl-N'-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}succinamide
• 别名: N-cyclopentyl-N'-{[1-(2-hydroxyethyl)piperidin-3-yl]methyl}succinamide

理论计算性质

JChem

• Acid pKa: 15.256911
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.4388225
• LogD (pH = 7.4): -1.7529292
• Log P: -0.3714526
• 摩尔折射率: 89.8506 cm^3
• 极化性: 35.163063 Å^3
• 极化表面积: 81.67 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: 4
• 质子供体: 3
• Log P: 0.13
• LOG S: -3.0
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8