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

• ChemBase编号: 568639
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCc1c(C(=O)NC2CCN(CC2)Cc2ccccc2)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C28H40N4O2/c1-3-25-27(26(33)20-22(2)32(25)19-18-30-14-8-5-9-15-30)28(34)29-24-12-16-31(17-13-24)21-23-10-6-4-7-11-23/h4,6-7,10-11,20,24H,3,5,8-9,12-19,21H2,1-2H3,(H,29,34)
• InChIKey: YWLJMTGHUALRBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-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: 15.455007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8704925
• LogD (pH = 7.4): 1.6620888
• Log P: 3.2077339
• 摩尔折射率: 142.0913 cm^3
• 极化性: 53.653603 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.04
• 极化表面积: 57.58 Å^2
• 可自由旋转的化学键: 7