(1r,4r)-4-[5-(2-fluoro-3-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]cyclohexan-1-ol

• ChemBase编号: 345165
• 分子式: C22H23FN2O2
• 平均质量: 366.4286232
• 单一同位素质量: 366.17435621
• SMILES: c1(n(cnc1c1ccccc1)[C@@H]1CC[C@H](CC1)O)c1c(c(OC)ccc1)F
• Canonical SMILES: COc1cccc(c1F)c1c(ncn1[C@@H]1CC[C@H](CC1)O)c1ccccc1
• InChI: InChI=1S/C22H23FN2O2/c1-27-19-9-5-8-18(20(19)23)22-21(15-6-3-2-4-7-15)24-14-25(22)16-10-12-17(26)13-11-16/h2-9,14,16-17,26H,10-13H2,1H3/t16-,17-
• InChIKey: OZLINRXLXUJUFK-QAQDUYKDSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-[5-(2-fluoro-3-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]cyclohexan-1-ol
• IUPAC传统名: (1r,4r)-4-[5-(2-fluoro-3-methoxyphenyl)-4-phenylimidazol-1-yl]cyclohexan-1-ol
• 别名: trans-4-[5-(2-fluoro-3-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 15.255494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9500709
• LogD (pH = 7.4): 4.0744348
• Log P: 4.076337
• 摩尔折射率: 103.0507 cm^3
• 极化性: 42.08643 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.92
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 4