5-methoxy-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 527162
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(C(=O)c2cc(=O)c(c[nH]2)OC)C(c2cnccc2)CCCC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C17H19N3O3/c1-23-16-11-19-13(9-15(16)21)17(22)20-8-3-2-6-14(20)12-5-4-7-18-10-12/h4-5,7,9-11,14H,2-3,6,8H2,1H3,(H,19,21)
• InChIKey: AOAOGMFSMKKDOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 5-methoxy-2-[2-(pyridin-3-yl)piperidine-1-carbonyl]-1H-pyridin-4-one
• 别名: 5-methoxy-2-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]pyridin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.233921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7560613
• LogD (pH = 7.4): 0.81775516
• Log P: 0.8247246
• 摩尔折射率: 87.5238 cm^3
• 极化性: 32.71101 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.75
• LOG S: -0.85
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 3