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

• ChemBase编号: 330494
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NCc1ncccc1
• Canonical SMILES: CCc1c(C(=O)NCc2ccccn2)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C22H30N4O2/c1-3-19-21(22(28)24-16-18-9-5-6-10-23-18)20(27)15-17(2)26(19)14-13-25-11-7-4-8-12-25/h5-6,9-10,15H,3-4,7-8,11-14,16H2,1-2H3,(H,24,28)
• InChIKey: HIDWYGJDICJYKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.645652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62782
• LogD (pH = 7.4): 1.1639509
• Log P: 2.044727
• 摩尔折射率: 113.9611 cm^3
• 极化性: 42.73654 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.23
• LOG S: -3.73
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6