5-acetyl-6-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 407953
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: c1(c(=O)[nH]c(c(c1)C(=O)C)C)C(=O)NC1CN(C2CCN(CC2)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C20H30N4O3/c1-13-17(14(2)25)11-18(19(26)21-13)20(27)22-15-5-4-8-24(12-15)16-6-9-23(3)10-7-16/h11,15-16H,4-10,12H2,1-3H3,(H,21,26)(H,22,27)
• InChIKey: HXHKEOAGBIDLJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-6-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-acetyl-6-methyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5-acetyl-6-methyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.230341
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.8275695
• LogD (pH = 7.4): -2.3303387
• Log P: -0.746336
• 摩尔折射率: 106.8893 cm^3
• 极化性: 40.449078 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.9
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4