N-cyclopentyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]butanediamide

• ChemBase编号: 601370
• 分子式: C17H31N3O3
• 平均质量: 325.44634
• 单一同位素质量: 325.23654187
• SMILES: N1(CCC(CC1)O)CCCNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: OC1CCN(CC1)CCCNC(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C17H31N3O3/c21-15-8-12-20(13-9-15)11-3-10-18-16(22)6-7-17(23)19-14-4-1-2-5-14/h14-15,21H,1-13H2,(H,18,22)(H,19,23)
• InChIKey: NRTPTYSTQIKFIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]succinamide
• 别名: N-cyclopentyl-N'-[3-(4-hydroxypiperidin-1-yl)propyl]succinamide

理论计算性质

JChem

• LogD (pH = 5.5): -3.8080575
• LogD (pH = 7.4): -2.0905023
• Log P: -0.81365037
• 摩尔折射率: 89.9968 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
• Acid pKa: 15.009008
• 质子受体: 4
• 质子供体: 3

Provided by Chembridge

• Log P: -0.25
• LOG S: -2.67
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 3