5-methoxy-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-4H-pyran-4-one

• ChemBase编号: 427548
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2cc(=O)c(co2)OC)CCC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C22H23N3O4/c1-14-5-7-15(8-6-14)17-11-23-24-21(17)16-4-3-9-25(12-16)22(27)19-10-18(26)20(28-2)13-29-19/h5-8,10-11,13,16H,3-4,9,12H2,1-2H3,(H,23,24)
• InChIKey: ZQYFIJJBAXSQGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyran-4-one
• 别名: 5-methoxy-2-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3447762
• LogD (pH = 7.4): 2.3448417
• Log P: 2.3448427
• 摩尔折射率: 112.0811 cm^3
• 极化性: 42.668724 Å^3
• 极化表面积: 84.52 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.65
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 4