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

• ChemBase编号: 476926
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCC(CCn2nccc2)CC1
• Canonical SMILES: C1CCC(C1)Cc1[nH]cc(n1)CN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H31N5/c1-2-5-18(4-1)14-20-21-15-19(23-20)16-24-11-6-17(7-12-24)8-13-25-10-3-9-22-25/h3,9-10,15,17-18H,1-2,4-8,11-14,16H2,(H,21,23)
• InChIKey: JKUXQLSHZIMCPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7184987
• LogD (pH = 7.4): 2.356665
• Log P: 2.9232025
• 摩尔折射率: 112.5707 cm^3
• 极化性: 39.23819 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.48
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7