N-[(2,3-dimethoxyphenyl)methyl]-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 317863
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: CCc1c(C(=O)NCc2cccc(c2OC)OC)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C25H35N3O4/c1-5-20-23(25(30)26-17-19-10-9-11-22(31-3)24(19)32-4)21(29)16-18(2)28(20)15-14-27-12-7-6-8-13-27/h9-11,16H,5-8,12-15,17H2,1-4H3,(H,26,30)
• InChIKey: NXCMNCXVXNXWAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: N-(2,3-dimethoxybenzyl)-2-ethyl-6-methyl-4-oxo-1-[2-(1-piperidinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 15.0404415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21100757
• LogD (pH = 7.4): 1.9850404
• Log P: 2.865585
• 摩尔折射率: 129.5666 cm^3
• 极化性: 48.67273 Å^3
• 极化表面积: 71.11 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.72
• 极化表面积: 72.8 Å^2