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

• ChemBase编号: 715000
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c2nc(c[nH]2)C)c(ncn1CCN1CC(O)CCC1)c1ccccc1
• Canonical SMILES: OC1CCCN(C1)CCn1cnc(c1c1[nH]cc(n1)C)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-15-12-21-20(23-15)19-18(16-6-3-2-4-7-16)22-14-25(19)11-10-24-9-5-8-17(26)13-24/h2-4,6-7,12,14,17,26H,5,8-11,13H2,1H3,(H,21,23)
• InChIKey: IISHLAZPPRUPGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4130125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5805737
• LogD (pH = 7.4): 0.36484694
• Log P: 1.8633062
• 摩尔折射率: 112.7217 cm^3
• 极化性: 41.19835 Å^3
• 极化表面积: 69.97 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: 2.01
• LOG S: -2.47
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 5