3-[2-(2-methylphenyl)ethyl]-1-(1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 526457
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: C(=O)(N1CC(CCc2c(C)cccc2)CCC1)c1c[nH]nc1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C18H23N3O/c1-14-5-2-3-7-16(14)9-8-15-6-4-10-21(13-15)18(22)17-11-19-20-12-17/h2-3,5,7,11-12,15H,4,6,8-10,13H2,1H3,(H,19,20)
• InChIKey: CXJNQWUFYAWFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methylphenyl)ethyl]-1-(1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2-methylphenyl)ethyl]-1-(1H-pyrazole-4-carbonyl)piperidine
• 别名: 3-[2-(2-methylphenyl)ethyl]-1-(1H-pyrazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.972832
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3270905
• LogD (pH = 7.4): 3.3259726
• Log P: 3.3271239
• 摩尔折射率: 89.569 cm^3
• 极化性: 33.41873 Å^3

Provided by Chembridge

• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.4