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

• ChemBase编号: 822020
• 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)C2OCCC2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C20H25N3O2/c1-14-4-2-5-16(12-14)17-13-21-22-19(17)15-7-9-23(10-8-15)20(24)18-6-3-11-25-18/h2,4-5,12-13,15,18H,3,6-11H2,1H3,(H,21,22)
• InChIKey: QFJACKUQWYYIJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.28985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4386969
• LogD (pH = 7.4): 2.4387624
• Log P: 2.4387634
• 摩尔折射率: 98.6039 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: 2.47
• LOG S: -3.79
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3