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

• ChemBase编号: 546940
• 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)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-3-27-16(2)11-12-19(23(27)29)22(28)26-13-7-10-18(15-26)21-20(14-24-25-21)17-8-5-4-6-9-17/h4-6,8-9,11-12,14,18H,3,7,10,13,15H2,1-2H3,(H,24,25)
• InChIKey: BQWHJTWCZLRTKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1332073
• LogD (pH = 7.4): 2.1332731
• Log P: 2.1332738
• 摩尔折射率: 116.6645 cm^3
• 极化性: 44.350334 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: 2.61
• LOG S: -4.28
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4