1-{2-[5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 575247
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: c1(c(ncn1CCN1CCN(CC1)C)c1ccccc1)c1c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1c1n(CCN2CCN(CC2)C)cnc1c1ccccc1
• InChI: InChI=1S/C23H27FN4O/c1-26-10-12-27(13-11-26)14-15-28-17-25-22(18-6-4-3-5-7-18)23(28)20-9-8-19(24)16-21(20)29-2/h3-9,16-17H,10-15H2,1-2H3
• InChIKey: XWJBQEVSSSAJIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methylpiperazine
• IUPAC传统名: 1-{2-[5-(4-fluoro-2-methoxyphenyl)-4-phenylimidazol-1-yl]ethyl}-4-methylpiperazine
• 别名: 1-{2-[5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47785065
• LogD (pH = 7.4): 2.3374536
• Log P: 3.529549
• 摩尔折射率: 114.4362 cm^3
• 极化性: 46.383312 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.03
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6