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

• ChemBase编号: 315149
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: c1(c(n(c(cc1=O)C)CCN(C)C)CCc1ccccc1)C(=O)NCC1CCCCC1
• Canonical SMILES: CN(CCn1c(C)cc(=O)c(c1CCc1ccccc1)C(=O)NCC1CCCCC1)C
• InChI: InChI=1S/C26H37N3O2/c1-20-18-24(30)25(26(31)27-19-22-12-8-5-9-13-22)23(29(20)17-16-28(2)3)15-14-21-10-6-4-7-11-21/h4,6-7,10-11,18,22H,5,8-9,12-17,19H2,1-3H3,(H,27,31)
• InChIKey: SSNHZJXHFYZYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-6-methyl-4-oxo-2-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-1-[2-(dimethylamino)ethyl]-6-methyl-4-oxo-2-(2-phenylethyl)pyridine-3-carboxamide
• 别名: N-(cyclohexylmethyl)-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: 15.709372
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8136653
• LogD (pH = 7.4): 3.5797741
• Log P: 4.298744
• 摩尔折射率: 130.3266 cm^3
• 极化性: 49.09893 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: 3.75
• LOG S: -4.95
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 8