4,6-dimethyl-3-[2-(1-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 501304
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(C(=O)N2C(c3nn(cc3)C)CCCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H22N4O2/c1-11-10-12(2)18-16(22)15(11)17(23)21-8-5-4-6-14(21)13-7-9-20(3)19-13/h7,9-10,14H,4-6,8H2,1-3H3,(H,18,22)
• InChIKey: INRJXSZUEWDLNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-[2-(1-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-[2-(1-methylpyrazol-3-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-{[2-(1-methyl-1H-pyrazol-3-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.98603696
• LogD (pH = 7.4): 0.9859861
• Log P: 0.986076
• 摩尔折射率: 100.7174 cm^3
• 极化性: 33.32439 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.01
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2