N'-cycloheptyl-N-{2-[(3-methylpyridin-2-yl)amino]ethyl}butanediamide

• ChemBase编号: 568267
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(ncccc1C)NCCNC(=O)CCC(=O)NC1CCCCCC1
• Canonical SMILES: O=C(CCC(=O)NC1CCCCCC1)NCCNc1ncccc1C
• InChI: InChI=1S/C19H30N4O2/c1-15-7-6-12-21-19(15)22-14-13-20-17(24)10-11-18(25)23-16-8-4-2-3-5-9-16/h6-7,12,16H,2-5,8-11,13-14H2,1H3,(H,20,24)(H,21,22)(H,23,25)
• InChIKey: WSZURQJJNMDAKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.403857
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5906797
• LogD (pH = 7.4): 1.6730576
• Log P: 1.8435286
• 摩尔折射率: 100.0706 cm^3
• 极化性: 37.96743 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 3.04
• LOG S: -4.33
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 8