1-({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)-3-phenylpiperidine

• ChemBase编号: 507103
• 分子式: C23H26FN3O2S
• 平均质量: 427.5348432
• 单一同位素质量: 427.17297631
• SMILES: c1(n(c(cn1)CN1CC(c2ccccc2)CCC1)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: Fc1ccccc1Cn1c(cnc1S(=O)(=O)C)CN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C23H26FN3O2S/c1-30(28,29)23-25-14-21(27(23)16-20-10-5-6-12-22(20)24)17-26-13-7-11-19(15-26)18-8-3-2-4-9-18/h2-6,8-10,12,14,19H,7,11,13,15-17H2,1H3
• InChIKey: GETALRFPEDVHNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.308874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8368213
• LogD (pH = 7.4): 3.6491425
• Log P: 3.6807263
• 摩尔折射率: 117.3442 cm^3
• 极化性: 45.51228 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -3.41
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5