N-cyclopentyl-N'-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]butanediamide

• ChemBase编号: 612704
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)CCC(=O)NC1CCCC1)C
• InChI: InChI=1S/C18H27N3O3/c1-12-10-13(2)20-18(24-3)15(12)11-19-16(22)8-9-17(23)21-14-6-4-5-7-14/h10,14H,4-9,11H2,1-3H3,(H,19,22)(H,21,23)
• InChIKey: XYEDDOAVTFJYSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]butanediamide
• IUPAC传统名: N-cyclopentyl-N'-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]succinamide
• 别名: N-cyclopentyl-N'-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]succinamide

理论计算性质

JChem

• Acid pKa: 14.9866295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3515327
• LogD (pH = 7.4): 1.3777198
• Log P: 1.3780643
• 摩尔折射率: 92.2531 cm^3
• 极化性: 35.596672 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.52
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7