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

• ChemBase编号: 709696
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: CCc1c(C(=O)NC2CCOC(C2)(C)C)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C23H37N3O3/c1-5-19-21(22(28)24-18-9-14-29-23(3,4)16-18)20(27)15-17(2)26(19)13-12-25-10-7-6-8-11-25/h15,18H,5-14,16H2,1-4H3,(H,24,28)
• InChIKey: NALBRIINZYVSDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.408019
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.53978586
• LogD (pH = 7.4): 1.2342476
• Log P: 2.1147923
• 摩尔折射率: 119.5601 cm^3
• 极化性: 45.057236 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.43
• LOG S: -4.04
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5