2-methyl-4-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}quinoline

• ChemBase编号: 821741
• 分子式: C26H26N4O
• 平均质量: 410.51084
• 单一同位素质量: 410.21066147
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2c3c(nc(c2)C)cccc3)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1nc2ccccc2c(c1)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C26H26N4O/c1-17-7-3-4-8-20(17)23-16-27-29-25(23)19-11-13-30(14-12-19)26(31)22-15-18(2)28-24-10-6-5-9-21(22)24/h3-10,15-16,19H,11-14H2,1-2H3,(H,27,29)
• InChIKey: VIFSFWREXUCNJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}quinoline
• IUPAC传统名: 2-methyl-4-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}quinoline
• 别名: 2-methyl-4-({4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}carbonyl)quinoline

理论计算性质

JChem

• Acid pKa: 14.351173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1343484
• LogD (pH = 7.4): 4.13828
• Log P: 4.1383305
• 摩尔折射率: 124.0475 cm^3
• 极化性: 49.223354 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 3.64
• LOG S: -7.22
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3