1-(1H-imidazol-4-ylmethyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 754236
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(Cc2nc[nH]c2)CCC1
• Canonical SMILES: c1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H21N5/c1-2-5-14(6-3-1)17-10-21-22-18(17)15-7-4-8-23(11-15)12-16-9-19-13-20-16/h1-3,5-6,9-10,13,15H,4,7-8,11-12H2,(H,19,20)(H,21,22)
• InChIKey: BSHVSNCILRKVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-imidazol-4-ylmethyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-(1H-imidazol-4-ylmethyl)-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-(1H-imidazol-4-ylmethyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 12.894837
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5100162
• LogD (pH = 7.4): 1.1256996
• Log P: 1.9838471
• 摩尔折射率: 92.4982 cm^3
• 极化性: 36.29583 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 1.93
• LOG S: -2.08
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4