N-cyclopentyl-N'-(quinolin-3-ylmethyl)butanediamide

• ChemBase编号: 670943
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1c2c(cc(c1)CNC(=O)CCC(=O)NC1CCCC1)cccc2
• Canonical SMILES: O=C(NCc1cnc2c(c1)cccc2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C19H23N3O2/c23-18(9-10-19(24)22-16-6-2-3-7-16)21-13-14-11-15-5-1-4-8-17(15)20-12-14/h1,4-5,8,11-12,16H,2-3,6-7,9-10,13H2,(H,21,23)(H,22,24)
• InChIKey: FONXVNOBGYJOQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-(quinolin-3-ylmethyl)butanediamide
• IUPAC传统名: N-cyclopentyl-N'-(quinolin-3-ylmethyl)succinamide
• 别名: N-cyclopentyl-N'-(quinolin-3-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 15.322895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6524134
• LogD (pH = 7.4): 1.6715634
• Log P: 1.6718136
• 摩尔折射率: 91.9219 cm^3
• 极化性: 37.04696 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.83
• LOG S: -3.13
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6