1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(1H-pyrazol-3-yl)piperidine

• ChemBase编号: 584432
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(oc(cc1)C)c1c(CN2CCC(c3n[nH]cc3)CC2)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C20H23N3O/c1-15-6-7-20(24-15)18-5-3-2-4-17(18)14-23-12-9-16(10-13-23)19-8-11-21-22-19/h2-8,11,16H,9-10,12-14H2,1H3,(H,21,22)
• InChIKey: BQEZXTTUIQCYBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(1H-pyrazol-3-yl)piperidine
• IUPAC传统名: 1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(1H-pyrazol-3-yl)piperidine
• 别名: 1-[2-(5-methyl-2-furyl)benzyl]-4-(1H-pyrazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.13967
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.33784032
• LogD (pH = 7.4): 1.9426179
• Log P: 3.5269322
• 摩尔折射率: 97.3526 cm^3
• 极化性: 38.11538 Å^3
• 极化表面积: 45.06 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: 3.47
• LOG S: -3.5
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4