N-cyclopentyl-N'-[(1-ethylpiperidin-2-yl)methyl]butanediamide

• ChemBase编号: 701206
• 分子式: C17H31N3O2
• 平均质量: 309.44694
• 单一同位素质量: 309.24162725
• SMILES: N1(C(CNC(=O)CCC(=O)NC2CCCC2)CCCC1)CC
• Canonical SMILES: CCN1CCCCC1CNC(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C17H31N3O2/c1-2-20-12-6-5-9-15(20)13-18-16(21)10-11-17(22)19-14-7-3-4-8-14/h14-15H,2-13H2,1H3,(H,18,21)(H,19,22)
• InChIKey: KVXOISWJPWJYON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[(1-ethylpiperidin-2-yl)methyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[(1-ethylpiperidin-2-yl)methyl]succinamide
• 别名: N-cyclopentyl-N'-[(1-ethylpiperidin-2-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 15.58325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.9538763
• LogD (pH = 7.4): -0.25014406
• Log P: 1.0752715
• 摩尔折射率: 87.9679 cm^3
• 极化性: 34.527676 Å^3
• 极化表面积: 61.44 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: 2.37
• LOG S: -3.48
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7