N-benzyl-5-(2-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 692633
• 分子式: C23H29N3O3
• 平均质量: 395.49466
• 单一同位素质量: 395.2208918
• SMILES: c1(C(=O)N2C(C)CCCC2)c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1
• Canonical SMILES: CC1CCCCN1C(=O)c1cn(cc(c1=O)C(=O)NCc1ccccc1)C(C)C
• InChI: InChI=1S/C23H29N3O3/c1-16(2)25-14-19(22(28)24-13-18-10-5-4-6-11-18)21(27)20(15-25)23(29)26-12-8-7-9-17(26)3/h4-6,10-11,14-17H,7-9,12-13H2,1-3H3,(H,24,28)
• InChIKey: VDOWSEHKVHJPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-(2-methylpiperidine-1-carbonyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-isopropyl-5-(2-methylpiperidine-1-carbonyl)-4-oxopyridine-3-carboxamide
• 别名: N-benzyl-1-isopropyl-5-[(2-methyl-1-piperidinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.273611
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.653225
• LogD (pH = 7.4): 2.653226
• Log P: 2.653226
• 摩尔折射率: 113.735 cm^3
• 极化性: 43.318363 Å^3
• 极化表面积: 69.72 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: 1.54
• LOG S: -5.59
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4