1-(cyclopropylmethyl)-4-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)piperazine

• ChemBase编号: 347694
• 分子式: C20H27FN4O2S
• 平均质量: 406.5173832
• 单一同位素质量: 406.18387534
• SMILES: c1(n(c(cn1)CN1CCN(CC2CC2)CC1)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: Fc1ccccc1Cn1c(cnc1S(=O)(=O)C)CN1CCN(CC1)CC1CC1
• InChI: InChI=1S/C20H27FN4O2S/c1-28(26,27)20-22-12-18(25(20)14-17-4-2-3-5-19(17)21)15-24-10-8-23(9-11-24)13-16-6-7-16/h2-5,12,16H,6-11,13-15H2,1H3
• InChIKey: JVSXWNCCOFHJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)piperazine
• IUPAC传统名: 1-(cyclopropylmethyl)-4-({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)piperazine
• 别名: 1-(cyclopropylmethyl)-4-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}piperazine

理论计算性质

JChem

• Acid pKa: 19.308874
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27385762
• LogD (pH = 7.4): 1.7533987
• Log P: 1.9592803
• 摩尔折射率: 108.6277 cm^3
• 极化性: 42.341194 Å^3
• 极化表面积: 58.44 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: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -0.29
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6