4-{2-[5-(4-hydroxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1-methylpiperidin-4-ol

• ChemBase编号: 509550
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c(c(n(c1)CCC1(CCN(CC1)C)O)c1ccc(cc1)O)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(O)CCn1cnc(c1c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-25-14-11-23(28,12-15-25)13-16-26-17-24-21(18-5-3-2-4-6-18)22(26)19-7-9-20(27)10-8-19/h2-10,17,27-28H,11-16H2,1H3
• InChIKey: PQMINQJRUKGRNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.853268
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.60578376
• LogD (pH = 7.4): 1.3518747
• Log P: 2.4524531
• 摩尔折射率: 112.1667 cm^3
• 极化性: 45.79233 Å^3
• 极化表面积: 61.52 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: 2
• Log P: 2.64
• LOG S: -2.62
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5