N-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 840010
• 分子式: C26H30ClN3O2
• 平均质量: 451.9883
• 单一同位素质量: 451.2026549
• SMILES: c1(c(n(c(cc1=O)C)CCN(C)C)CCc1ccccc1)C(=O)NCc1ccc(Cl)cc1
• Canonical SMILES: CN(CCn1c(C)cc(=O)c(c1CCc1ccccc1)C(=O)NCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C26H30ClN3O2/c1-19-17-24(31)25(26(32)28-18-21-9-12-22(27)13-10-21)23(30(19)16-15-29(2)3)14-11-20-7-5-4-6-8-20/h4-10,12-13,17H,11,14-16,18H2,1-3H3,(H,28,32)
• InChIKey: HBAKDNFEHVSTJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.765393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0279002
• LogD (pH = 7.4): 3.7940087
• Log P: 4.512979
• 摩尔折射率: 133.999 cm^3
• 极化性: 50.21978 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -6.41
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 8