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

• ChemBase编号: 749639
• 分子式: C24H37N3O2
• 平均质量: 399.56948
• 单一同位素质量: 399.28857744
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NCCC1=CCCCC1
• Canonical SMILES: CCc1n(CCN2CCCCC2)c(C)cc(=O)c1C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C24H37N3O2/c1-3-21-23(24(29)25-13-12-20-10-6-4-7-11-20)22(28)18-19(2)27(21)17-16-26-14-8-5-9-15-26/h10,18H,3-9,11-17H2,1-2H3,(H,25,29)
• InChIKey: QPSAHEAMPFGTJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-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: 15.623808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8771955
• LogD (pH = 7.4): 2.6512284
• Log P: 3.5317733
• 摩尔折射率: 123.3006 cm^3
• 极化性: 45.96886 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.16
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7