(2R,6S)-1-({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)-2,6-dimethylpiperidine

• ChemBase编号: 639384
• 分子式: C21H30FN3O2S
• 平均质量: 407.5452032
• 单一同位素质量: 407.20427644
• SMILES: c1(S(=O)(=O)C(C)C)n(c(CN2[C@H](CCC[C@H]2C)C)cn1)Cc1c(F)cccc1
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C(C)C)C
• InChI: InChI=1S/C21H30FN3O2S/c1-15(2)28(26,27)21-23-12-19(14-24-16(3)8-7-9-17(24)4)25(21)13-18-10-5-6-11-20(18)22/h5-6,10-12,15-17H,7-9,13-14H2,1-4H3/t16-,17+
• InChIKey: ULUPKUFDXILNIO-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-1-({1-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)-1H-imidazol-5-yl}methyl)-2,6-dimethylpiperidine
• IUPAC传统名: (2R,6S)-1-({3-[(2-fluorophenyl)methyl]-2-(propane-2-sulfonyl)imidazol-4-yl}methyl)-2,6-dimethylpiperidine
• 别名: (2R*,6S*)-1-{[1-(2-fluorobenzyl)-2-(isopropylsulfonyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5496068
• LogD (pH = 7.4): 4.0794277
• Log P: 4.092861
• 摩尔折射率: 110.6166 cm^3
• 极化性: 43.369923 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: 4.56
• LOG S: -2.08
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5