5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 551377
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C17H19N3O3/c21-16-6-5-14(10-19-16)17(22)20-8-2-4-15(11-20)23-12-13-3-1-7-18-9-13/h1,3,5-7,9-10,15H,2,4,8,11-12H2,(H,19,21)
• InChIKey: FWSCNGKRJZCIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.587135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.042437475
• LogD (pH = 7.4): 0.016639652
• Log P: 0.017715009
• 摩尔折射率: 86.3705 cm^3
• 极化性: 32.70988 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: -0.81
• LOG S: -0.8
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4