4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]-1-(oxolane-3-carbonyl)piperidine

• ChemBase编号: 412432
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2COCC2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1COCC1
• InChI: InChI=1S/C20H25N3O2/c1-14-3-2-4-16(11-14)18-12-21-22-19(18)15-5-8-23(9-6-15)20(24)17-7-10-25-13-17/h2-4,11-12,15,17H,5-10,13H2,1H3,(H,21,22)
• InChIKey: PWZFHJMNIRIBEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1274092
• LogD (pH = 7.4): 2.1274748
• Log P: 2.1274757
• 摩尔折射率: 98.8599 cm^3
• 极化性: 38.711025 Å^3
• 极化表面积: 58.22 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: 2.56
• LOG S: -3.86
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3