3-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 521020
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C22H23FN4O2/c1-13-10-18(21(28)25-14(13)2)22(29)27-9-3-4-16(12-27)20-19(11-24-26-20)15-5-7-17(23)8-6-15/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,24,26)(H,25,28)
• InChIKey: VSBZYQJNPHUBQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9387851
• LogD (pH = 7.4): 1.9387561
• Log P: 1.9388531
• 摩尔折射率: 111.5176 cm^3
• 极化性: 42.15064 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -4.01
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3