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

• ChemBase编号: 631437
• 分子式: C30H37N3O2
• 平均质量: 471.63368
• 单一同位素质量: 471.28857744
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NC(Cc1ccccc1)c1ccccc1
• Canonical SMILES: CCc1c(C(=O)NC(c2ccccc2)Cc2ccccc2)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C30H37N3O2/c1-3-27-29(28(34)21-23(2)33(27)20-19-32-17-11-6-12-18-32)30(35)31-26(25-15-9-5-10-16-25)22-24-13-7-4-8-14-24/h4-5,7-10,13-16,21,26H,3,6,11-12,17-20,22H2,1-2H3,(H,31,35)
• InChIKey: QAPHYKWNFFPTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,2-diphenylethyl)-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1,2-diphenylethyl)-2-ethyl-6-methyl-4-oxo-1-[2-(piperidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: N-(1,2-diphenylethyl)-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: 13.962832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5992515
• LogD (pH = 7.4): 4.3732843
• Log P: 5.253829
• 摩尔折射率: 145.678 cm^3
• 极化性: 55.10232 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.6
• LOG S: -6.02
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 8