4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 463134
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c([nH]nc1)C1CCN(Cc2c(nc[nH]2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H25N5O/c1-14-19(22-13-21-14)12-25-8-6-15(7-9-25)20-18(11-23-24-20)16-4-3-5-17(10-16)26-2/h3-5,10-11,13,15H,6-9,12H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: LLWDPNZYVWWIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]-1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidine
• 别名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.885797
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1270423
• LogD (pH = 7.4): 0.75347143
• Log P: 1.7545185
• 摩尔折射率: 104.0514 cm^3
• 极化性: 40.557297 Å^3
• 极化表面积: 69.83 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: 2
• Log P: 1.74
• LOG S: -2.24
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 5