2-methyl-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 440148
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C17H19N3O2/c1-12-10-16(21)13(11-19-12)17(22)20-9-5-3-7-15(20)14-6-2-4-8-18-14/h2,4,6,8,10-11,15H,3,5,7,9H2,1H3,(H,19,21)
• InChIKey: SBXJLSYVMIOTHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-methyl-5-[2-(pyridin-2-yl)piperidine-1-carbonyl]-1H-pyridin-4-one
• 别名: 2-methyl-5-{[2-(2-pyridinyl)-1-piperidinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.12125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3398082
• LogD (pH = 7.4): 1.3538814
• Log P: 1.354072
• 摩尔折射率: 84.9462 cm^3
• 极化性: 32.00377 Å^3
• 极化表面积: 62.3 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: -0.28
• LOG S: -3.5
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2