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

• ChemBase编号: 563559
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: c1(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N(CC1CCCN(C1)CCc1ccccc1C)C
• InChI: InChI=1S/C24H33N3O2/c1-4-22-14-21(15-23(28)25-22)24(29)26(3)16-19-9-7-12-27(17-19)13-11-20-10-6-5-8-18(20)2/h5-6,8,10,14-15,19H,4,7,9,11-13,16-17H2,1-3H3,(H,25,28)
• InChIKey: QNPRRLBXAFJMHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-N-methyl-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: 10.950153
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48104316
• LogD (pH = 7.4): 0.8882813
• Log P: 2.7352636
• 摩尔折射率: 120.5823 cm^3
• 极化性: 45.331726 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.38
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 7