1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 316230
• 分子式: C19H26ClFN4
• 平均质量: 364.8879432
• 单一同位素质量: 364.18300275
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H26ClFN4/c1-2-3-7-18-22-17(19(20)23-18)14-25-10-8-24(9-11-25)13-15-5-4-6-16(21)12-15/h4-6,12H,2-3,7-11,13-14H2,1H3,(H,22,23)
• InChIKey: DLIVGOZXIBZTGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.318426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8120998
• LogD (pH = 7.4): 3.4253688
• Log P: 3.6237323
• 摩尔折射率: 100.9879 cm^3
• 极化性: 38.948357 Å^3
• 极化表面积: 35.16 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: 2.88
• LOG S: -3.31
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7