1-{2-[5-(1-methyl-1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-3-ol

• ChemBase编号: 618716
• 分子式: C25H28N4O
• 平均质量: 400.51602
• 单一同位素质量: 400.22631154
• SMILES: c1(c2c(ncn2CCN2CC(O)CCC2)c2ccccc2)n(c2c(c1)cccc2)C
• Canonical SMILES: OC1CCCN(C1)CCn1cnc(c1c1cc2c(n1C)cccc2)c1ccccc1
• InChI: InChI=1S/C25H28N4O/c1-27-22-12-6-5-10-20(22)16-23(27)25-24(19-8-3-2-4-9-19)26-18-29(25)15-14-28-13-7-11-21(30)17-28/h2-6,8-10,12,16,18,21,30H,7,11,13-15,17H2,1H3
• InChIKey: STAHSHDVPQIMSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[5-(1-methyl-1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-3-ol
• IUPAC传统名: 1-{2-[5-(1-methylindol-2-yl)-4-phenylimidazol-1-yl]ethyl}piperidin-3-ol
• 别名: 1-{2-[5-(1-methyl-1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44166115
• LogD (pH = 7.4): 2.1520095
• Log P: 3.7153003
• 摩尔折射率: 121.0707 cm^3
• 极化性: 50.415943 Å^3
• 极化表面积: 46.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.27
• LOG S: -4.76
• 极化表面积: 46.22 Å^2
• 可自由旋转的化学键: 5