1-[bis(4-fluorophenyl)methyl]-4-(1H-imidazol-2-ylmethyl)piperazine

• ChemBase编号: 757186
• 分子式: C21H22F2N4
• 平均质量: 368.4229864
• 单一同位素质量: 368.18125316
• SMILES: N1(C(c2ccc(cc2)F)c2ccc(cc2)F)CCN(Cc2ncc[nH]2)CC1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C21H22F2N4/c22-18-5-1-16(2-6-18)21(17-3-7-19(23)8-4-17)27-13-11-26(12-14-27)15-20-24-9-10-25-20/h1-10,21H,11-15H2,(H,24,25)
• InChIKey: IMOCKQTZZOJWPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[bis(4-fluorophenyl)methyl]-4-(1H-imidazol-2-ylmethyl)piperazine
• IUPAC传统名: 1-[bis(4-fluorophenyl)methyl]-4-(1H-imidazol-2-ylmethyl)piperazine
• 别名: 1-[bis(4-fluorophenyl)methyl]-4-(1H-imidazol-2-ylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 12.618451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7959685
• LogD (pH = 7.4): 3.3994389
• Log P: 3.5105758
• 摩尔折射率: 102.2608 cm^3
• 极化性: 39.00063 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.93
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5