6-ethyl-2-oxo-N-(piperidin-3-ylmethyl)-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 645594
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCC1CNCCC1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCC1CCCNC1
• InChI: InChI=1S/C14H21N3O2/c1-2-12-6-11(7-13(18)17-12)14(19)16-9-10-4-3-5-15-8-10/h6-7,10,15H,2-5,8-9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: KMEXAUCXMHHHKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-oxo-N-(piperidin-3-ylmethyl)-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 2-ethyl-6-oxo-N-(piperidin-3-ylmethyl)-1H-pyridine-4-carboxamide
• 别名: 6-ethyl-2-oxo-N-(piperidin-3-ylmethyl)-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.014546
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -3.4885263
• LogD (pH = 7.4): -2.9392369
• Log P: -0.6012857
• 摩尔折射率: 75.9821 cm^3
• 极化性: 28.52327 Å^3
• 极化表面积: 70.23 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: 3
• Log P: -0.21
• LOG S: -2.25
• 极化表面积: 73.99 Å^2
• 可自由旋转的化学键: 4