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

• ChemBase编号: 702714
• 分子式: C19H27N3
• 平均质量: 297.43778
• 单一同位素质量: 297.22049788
• SMILES: c1(c([nH]nc1)C1CCN(CC1)CC(C)C)c1cc(ccc1)C
• Canonical SMILES: CC(CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)C
• InChI: InChI=1S/C19H27N3/c1-14(2)13-22-9-7-16(8-10-22)19-18(12-20-21-19)17-6-4-5-15(3)11-17/h4-6,11-12,14,16H,7-10,13H2,1-3H3,(H,20,21)
• InChIKey: FJKVNDKRAGSHMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456907
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.56957483
• LogD (pH = 7.4): 1.6052309
• Log P: 4.01254
• 摩尔折射率: 94.3372 cm^3
• 极化性: 37.236706 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.95
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3