1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 845670
• 分子式: C21H29FN4
• 平均质量: 356.4801632
• 单一同位素质量: 356.23762517
• SMILES: n1c(c[nH]c1CC1CCCC1)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C21H29FN4/c22-19-7-3-6-18(12-19)15-25-8-10-26(11-9-25)16-20-14-23-21(24-20)13-17-4-1-2-5-17/h3,6-7,12,14,17H,1-2,4-5,8-11,13,15-16H2,(H,23,24)
• InChIKey: RWNNGSIBKUUAKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.259245
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0104002
• LogD (pH = 7.4): 3.2584028
• Log P: 3.5725389
• 摩尔折射率: 103.5294 cm^3
• 极化性: 39.996784 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.45
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 6