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

• ChemBase编号: 660254
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)N2CC(c3c(cn[nH]3)c3ccccc3)CCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H22N4O3/c1-28-19-12-22-17(10-18(19)26)21(27)25-9-5-8-15(13-25)20-16(11-23-24-20)14-6-3-2-4-7-14/h2-4,6-7,10-12,15H,5,8-9,13H2,1H3,(H,22,26)(H,23,24)
• InChIKey: CSLULWRZGBSARR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.247673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5138528
• LogD (pH = 7.4): 1.5081624
• Log P: 1.5139934
• 摩尔折射率: 108.7208 cm^3
• 极化性: 41.348766 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 0.74
• LOG S: -2.59
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 4