N-[(1-ethylpiperidin-3-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 569250
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: [nH]1c(C(=O)NCC2CN(CCC2)CC)cccc1=O
• Canonical SMILES: CCN1CCCC(C1)CNC(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C14H21N3O2/c1-2-17-8-4-5-11(10-17)9-15-14(19)12-6-3-7-13(18)16-12/h3,6-7,11H,2,4-5,8-10H2,1H3,(H,15,19)(H,16,18)
• InChIKey: ABXCDZZWBYYGQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpiperidin-3-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[(1-ethylpiperidin-3-yl)methyl]-6-oxo-1H-pyridine-2-carboxamide
• 别名: N-[(1-ethylpiperidin-3-yl)methyl]-6-oxo-1,6-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.741654
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.3538194
• LogD (pH = 7.4): -1.885017
• Log P: -0.5716588
• 摩尔折射率: 76.9884 cm^3
• 极化性: 28.52327 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: -0.4
• LOG S: -2.09
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4