2-(1-methyl-1H-imidazol-2-yl)-1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 794531
• 分子式: C25H27N5
• 平均质量: 397.51538
• 单一同位素质量: 397.22664589
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1C(c2n(ccn2)C)CCCC1
• Canonical SMILES: Cn1ccnc1C1CCCCN1Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H27N5/c1-29-16-14-26-25(29)23-9-5-6-15-30(23)18-22-17-27-28-24(22)21-12-10-20(11-13-21)19-7-3-2-4-8-19/h2-4,7-8,10-14,16-17,23H,5-6,9,15,18H2,1H3,(H,27,28)
• InChIKey: KVNAGWWVWWKERW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-imidazol-2-yl)-1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 2-(1-methylimidazol-2-yl)-1-{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• 别名: 1-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-2-(1-methyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 14.473233
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1039107
• LogD (pH = 7.4): 4.5865755
• Log P: 4.8642955
• 摩尔折射率: 121.8669 cm^3
• 极化性: 49.1895 Å^3
• 极化表面积: 49.74 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: 4.56
• LOG S: -4.91
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5