4-({4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 592064
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(c([nH]nc1)C1CCN(Cc2ccncc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O/c1-26-19-4-2-3-18(13-19)20-14-23-24-21(20)17-7-11-25(12-8-17)15-16-5-9-22-10-6-16/h2-6,9-10,13-14,17H,7-8,11-12,15H2,1H3,(H,23,24)
• InChIKey: QNJVRTMAIOMIKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 4-({4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• Acid pKa: 14.375601
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42096904
• LogD (pH = 7.4): 1.2879322
• Log P: 2.6039448
• 摩尔折射率: 104.4707 cm^3
• 极化性: 41.10378 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -1.29
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5