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

• ChemBase编号: 732727
• 分子式: C29H34ClN3O2
• 平均质量: 492.05216
• 单一同位素质量: 491.23395502
• SMILES: c1(c(n(c(cc1=O)C)CCN1CCCCC1)CC)C(=O)NC(c1ccc(cc1)Cl)c1ccccc1
• Canonical SMILES: CCc1c(C(=O)NC(c2ccc(cc2)Cl)c2ccccc2)c(=O)cc(n1CCN1CCCCC1)C
• InChI: InChI=1S/C29H34ClN3O2/c1-3-25-27(26(34)20-21(2)33(25)19-18-32-16-8-5-9-17-32)29(35)31-28(22-10-6-4-7-11-22)23-12-14-24(30)15-13-23/h4,6-7,10-15,20,28H,3,5,8-9,16-19H2,1-2H3,(H,31,35)
• InChIKey: MVZKTHPGDISULQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.79
• LOG S: -6.7
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 145.7278 cm^3
• 极化性: 55.08984 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: false
• Acid pKa: 12.50657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9146361
• LogD (pH = 7.4): 4.688665
• Log P: 5.5692124