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

• ChemBase编号: 525498
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(cc(=O)c2c(o1)cc(cc2)C)C(=O)N1CCC(CC1)c1ccncc1
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)C(=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H20N2O3/c1-14-2-3-17-18(24)13-20(26-19(17)12-14)21(25)23-10-6-16(7-11-23)15-4-8-22-9-5-15/h2-5,8-9,12-13,16H,6-7,10-11H2,1H3
• InChIKey: HBFXSBCVNPEOJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.260199
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3893132
• LogD (pH = 7.4): 2.5027387
• Log P: 2.5044549
• 摩尔折射率: 99.8789 cm^3
• 极化性: 37.595543 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: 1.81
• LOG S: -1.99
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 2