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

• ChemBase编号: 837201
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(c(n(c1)CCN1CCC(CC1)O)c1ccc(cc1)O)c1ccccc1
• Canonical SMILES: OC1CCN(CC1)CCn1cnc(c1c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c26-19-8-6-18(7-9-19)22-21(17-4-2-1-3-5-17)23-16-25(22)15-14-24-12-10-20(27)11-13-24/h1-9,16,20,26-27H,10-15H2
• InChIKey: NGJDPJNYEULXAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.875436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.61763597
• LogD (pH = 7.4): 1.146296
• Log P: 2.372996
• 摩尔折射率: 107.4117 cm^3
• 极化性: 43.945404 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: 2.06
• LOG S: -2.02
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 5