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

• ChemBase编号: 839702
• 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(Cc2nc[nH]c2)CC1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCN(CC1)Cc1nc[nH]c1
• InChI: InChI=1S/C21H22F2N4/c22-18-5-1-16(2-6-18)21(17-3-7-19(23)8-4-17)27-11-9-26(10-12-27)14-20-13-24-15-25-20/h1-8,13,15,21H,9-12,14H2,(H,24,25)
• InChIKey: OEPWGUDDIZOPKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.76725
• LogD (pH = 7.4): 3.371768
• Log P: 3.5188813
• 摩尔折射率: 102.4116 cm^3
• 极化性: 38.999844 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: 1.66
• LOG S: -2.3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5