N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]pyridine-4-carboxamide

• ChemBase编号: 485045
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N(C(=O)c1ccncc1)(Cc1c(ccc(c1)OC)OC)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1)CN(C(=O)c1ccncc1)C1CCCC1)OC
• InChI: InChI=1S/C20H24N2O3/c1-24-18-7-8-19(25-2)16(13-18)14-22(17-5-3-4-6-17)20(23)15-9-11-21-12-10-15/h7-13,17H,3-6,14H2,1-2H3
• InChIKey: KQBMMXINZFNZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]pyridine-4-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]pyridine-4-carboxamide
• 别名: N-cyclopentyl-N-(2,5-dimethoxybenzyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.814632
• LogD (pH = 7.4): 2.8173633
• Log P: 2.8173983
• 摩尔折射率: 96.7251 cm^3
• 极化性: 37.207775 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.39
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6