4-{2-[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-(pyridin-4-yl)ethyl}morpholine

• ChemBase编号: 688704
• 分子式: C23H24N6O
• 平均质量: 400.47626
• 单一同位素质量: 400.20115942
• SMILES: n1(c(c(nc1)c1ccccc1)c1nc[nH]c1)CC(N1CCOCC1)c1ccncc1
• Canonical SMILES: O1CCN(CC1)C(c1ccncc1)Cn1cnc(c1c1nc[nH]c1)c1ccccc1
• InChI: InChI=1S/C23H24N6O/c1-2-4-19(5-3-1)22-23(20-14-25-16-26-20)29(17-27-22)15-21(18-6-8-24-9-7-18)28-10-12-30-13-11-28/h1-9,14,16-17,21H,10-13,15H2,(H,25,26)
• InChIKey: IXPYHNTXNMWGIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-1-(pyridin-4-yl)ethyl}morpholine
• IUPAC传统名: 4-{2-[5-(1H-imidazol-4-yl)-4-phenylimidazol-1-yl]-1-(pyridin-4-yl)ethyl}morpholine
• 别名: 3'-(2-morpholin-4-yl-2-pyridin-4-ylethyl)-5'-phenyl-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.123281
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73122275
• LogD (pH = 7.4): 2.2094135
• Log P: 2.3128462
• 摩尔折射率: 115.4897 cm^3
• 极化性: 47.062954 Å^3
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.26
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 6