1-ethyl-6-methyl-3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 789856
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-3-27-16(2)9-10-19(23(27)29)22(28)26-13-11-18(12-14-26)21-20(15-24-25-21)17-7-5-4-6-8-17/h4-10,15,18H,3,11-14H2,1-2H3,(H,24,25)
• InChIKey: HVUKFORLQXNVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-methyl-3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-ethyl-6-methyl-3-[4-(4-phenyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]pyridin-2-one
• 别名: 1-ethyl-6-methyl-3-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.28952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0916502
• LogD (pH = 7.4): 2.0917163
• Log P: 2.0917172
• 摩尔折射率: 116.7633 cm^3
• 极化性: 44.35042 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.27
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4