2-({4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 739042
• 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(Cc2ncccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H24N4O/c1-26-19-7-4-5-17(13-19)20-14-23-24-21(20)16-8-11-25(12-9-16)15-18-6-2-3-10-22-18/h2-7,10,13-14,16H,8-9,11-12,15H2,1H3,(H,23,24)
• InChIKey: CKZNLEACGLLRNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.3756
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3734958
• LogD (pH = 7.4): 2.1118157
• Log P: 2.6854167
• 摩尔折射率: 103.9485 cm^3
• 极化性: 41.10491 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