N,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 644900
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: CN(C(=O)c1cc(C)[nH]c(=O)c1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C23H31N3O2/c1-17-7-4-5-9-20(17)10-12-26-11-6-8-19(16-26)15-25(3)23(28)21-13-18(2)24-22(27)14-21/h4-5,7,9,13-14,19H,6,8,10-12,15-16H2,1-3H3,(H,24,27)
• InChIKey: DMVIBELJVMGQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N,2-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1H-pyridine-4-carboxamide
• 别名: N,6-dimethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.978344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0035759
• LogD (pH = 7.4): 0.365731
• Log P: 2.2152503
• 摩尔折射率: 116.0583 cm^3
• 极化性: 43.48809 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.83
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6