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

• ChemBase编号: 782184
• 分子式: C26H35N3O2
• 平均质量: 421.575
• 单一同位素质量: 421.27292738
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: CCc1c(C(=O)NC2CCCc3c2cccc3)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C26H35N3O2/c1-3-23-25(26(31)27-22-13-9-11-20-10-5-6-12-21(20)22)24(30)18-19(2)29(23)17-16-28-14-7-4-8-15-28/h5-6,10,12,18,22H,3-4,7-9,11,13-17H2,1-2H3,(H,27,31)
• InChIKey: HZZHRSSGQIXXFY-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-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyridine-3-carboxamide
• 别名: 2-ethyl-6-methyl-4-oxo-1-[2-(1-piperidinyl)ethyl]-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.137426
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5151428
• LogD (pH = 7.4): 3.2891757
• Log P: 4.1697206
• 摩尔折射率: 128.822 cm^3
• 极化性: 48.360825 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.0
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5