6-methyl-4-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 536567
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)cc(=O)[nH]c(c1)C
• Canonical SMILES: Cc1[nH]c(=O)cc(c1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C17H22N4O2/c1-13-11-14(12-16(22)19-13)17(23)21-9-3-2-5-15(21)6-10-20-8-4-7-18-20/h4,7-8,11-12,15H,2-3,5-6,9-10H2,1H3,(H,19,22)
• InChIKey: OGJXZQRMFKPJHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-4-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 6-methyl-4-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.966884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49393183
• LogD (pH = 7.4): 0.49396583
• Log P: 0.49407187
• 摩尔折射率: 101.1492 cm^3
• 极化性: 33.40625 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 0.32
• LOG S: -3.08
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4