5-methoxy-4-oxo-N-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 449374
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCN1CCCCC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCCN1CCCCC1
• InChI: InChI=1S/C14H21N3O3/c1-20-13-10-16-11(9-12(13)18)14(19)15-5-8-17-6-3-2-4-7-17/h9-10H,2-8H2,1H3,(H,15,19)(H,16,18)
• InChIKey: YQWJLVMQTFUBLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4-oxo-N-[2-(piperidin-1-yl)ethyl]-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: 5-methoxy-4-oxo-N-[2-(piperidin-1-yl)ethyl]-1H-pyridine-2-carboxamide
• 别名: 5-methoxy-4-oxo-N-(2-piperidin-1-ylethyl)-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.2986145
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0662806
• LogD (pH = 7.4): -0.3857517
• Log P: -0.1230168
• 摩尔折射率: 78.5203 cm^3
• 极化性: 29.23569 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: -0.75
• LOG S: -1.91
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5