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

• ChemBase编号: 335501
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c([nH]nc1)C1CCN(CC2COCC2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C20H27N3O/c1-15-4-2-3-5-18(15)19-12-21-22-20(19)17-6-9-23(10-7-17)13-16-8-11-24-14-16/h2-5,12,16-17H,6-11,13-14H2,1H3,(H,21,22)
• InChIKey: KWBIOVMELDUGSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65538555
• LogD (pH = 7.4): 0.38383034
• Log P: 2.7870116
• 摩尔折射率: 99.1867 cm^3
• 极化性: 38.9875 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.06
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4