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

• ChemBase编号: 373904
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)C)C(c2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)c1cc(C)[nH]c(=O)c1
• InChI: InChI=1S/C17H19N3O2/c1-12-10-13(11-16(21)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: DCLQGTOXKYJSJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.966874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9307269
• LogD (pH = 7.4): 0.94470596
• Log P: 0.944993
• 摩尔折射率: 85.3 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: 0.21
• LOG S: -1.56
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2