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

• ChemBase编号: 738159
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(n(CC(N2CCOCC2)c2ccncc2)ccn1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)c1nccn1CC(c1ccncc1)N1CCOCC1)C
• InChI: InChI=1S/C22H26N4O/c1-17-3-4-18(2)20(15-17)22-24-9-10-26(22)16-21(19-5-7-23-8-6-19)25-11-13-27-14-12-25/h3-10,15,21H,11-14,16H2,1-2H3
• InChIKey: RNGXXXLOPSFJHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(2,5-dimethylphenyl)-1H-imidazol-1-yl]-1-(pyridin-4-yl)ethyl}morpholine
• IUPAC传统名: 4-{2-[2-(2,5-dimethylphenyl)imidazol-1-yl]-1-(pyridin-4-yl)ethyl}morpholine
• 别名: 4-{2-[2-(2,5-dimethylphenyl)-1H-imidazol-1-yl]-1-pyridin-4-ylethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9142956
• LogD (pH = 7.4): 3.4022005
• Log P: 3.4967768
• 摩尔折射率: 118.313 cm^3
• 极化性: 42.10775 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.72
• LOG S: -1.86
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5