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

• ChemBase编号: 330038
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NCCc1c(OC)cccc1
• Canonical SMILES: CCc1c(C(=O)NCCc2ccccc2OC)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C25H35N3O3/c1-4-21-24(25(30)26-13-12-20-10-6-7-11-23(20)31-3)22(29)18-19(2)28(21)17-16-27-14-8-5-9-15-27/h6-7,10-11,18H,4-5,8-9,12-17H2,1-3H3,(H,26,30)
• InChIKey: NGCKUCLELORDTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3827305
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65734
• LogD (pH = 7.4): 2.431373
• Log P: 3.3119175
• 摩尔折射率: 127.8584 cm^3
• 极化性: 47.997078 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.79
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 7