1-(2,3-dimethylbenzoyl)-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 332891
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2c(c(ccc2)C)C)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1cccc(c1C)C)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C24H27N3O/c1-16-8-6-10-21(18(16)3)24(28)27-13-11-19(12-14-27)23-22(15-25-26-23)20-9-5-4-7-17(20)2/h4-10,15,19H,11-14H2,1-3H3,(H,25,26)
• InChIKey: UNGUPXQSYHUPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylbenzoyl)-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(2,3-dimethylbenzoyl)-4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-(2,3-dimethylbenzoyl)-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.351173
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.876082
• LogD (pH = 7.4): 4.8761473
• Log P: 4.876148
• 摩尔折射率: 115.6171 cm^3
• 极化性: 44.33129 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.81
• LOG S: -6.85
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3