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

• ChemBase编号: 843554
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NC(COC)C
• Canonical SMILES: COCC(NC(=O)c1c(=O)cc(n(c1CC)CCN1CCCCC1)C)C
• InChI: InChI=1S/C20H33N3O3/c1-5-17-19(20(25)21-15(2)14-26-4)18(24)13-16(3)23(17)12-11-22-9-7-6-8-10-22/h13,15H,5-12,14H2,1-4H3,(H,21,25)
• InChIKey: UGKVXGYSGCCYGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.494868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82852364
• LogD (pH = 7.4): 0.9455093
• Log P: 1.8260541
• 摩尔折射率: 107.4899 cm^3
• 极化性: 40.262573 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.78
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 6