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

• ChemBase编号: 515990
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCC(N1CCC(CC1)C)c1c(C)cccc1
• Canonical SMILES: CC1CCN(CC1)C(c1ccccc1C)CNC(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C22H29N3O2/c1-16-10-12-25(13-11-16)20(19-7-5-4-6-17(19)2)14-23-22(27)18-8-9-21(26)24(3)15-18/h4-9,15-16,20H,10-14H2,1-3H3,(H,23,27)
• InChIKey: SBYDFRONYHNBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-6-oxopyridine-3-carboxamide
• 别名: 1-methyl-N-[2-(2-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.736041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5904866
• LogD (pH = 7.4): 1.054495
• Log P: 2.5460167
• 摩尔折射率: 109.6938 cm^3
• 极化性: 41.719437 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.88
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5