7-methyl-2-[2-(pyridin-2-yl)piperidine-1-carbonyl]-4H-chromen-4-one

• ChemBase编号: 603481
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)cc(=O)c2c(o1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C21H20N2O3/c1-14-8-9-15-18(24)13-20(26-19(15)12-14)21(25)23-11-5-3-7-17(23)16-6-2-4-10-22-16/h2,4,6,8-10,12-13,17H,3,5,7,11H2,1H3
• InChIKey: WCYYOUDZHFZIHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-[2-(pyridin-2-yl)piperidine-1-carbonyl]-4H-chromen-4-one
• IUPAC传统名: 7-methyl-2-[2-(pyridin-2-yl)piperidine-1-carbonyl]chromen-4-one
• 别名: 7-methyl-2-{[2-(2-pyridinyl)-1-piperidinyl]carbonyl}-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.227045
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0872707
• LogD (pH = 7.4): 3.1013503
• Log P: 3.101533
• 摩尔折射率: 99.071 cm^3
• 极化性: 37.594566 Å^3
• 极化表面积: 59.5 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.05
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 2