4-{2-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]-1-(pyridin-2-yl)ethyl}morpholine

• ChemBase编号: 579296
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c1(n(CC(N2CCOCC2)c2ncccc2)ccn1)c1c(c(c(cc1)C)F)C
• Canonical SMILES: Cc1ccc(c(c1F)C)c1nccn1CC(c1ccccn1)N1CCOCC1
• InChI: InChI=1S/C22H25FN4O/c1-16-6-7-18(17(2)21(16)23)22-25-9-10-27(22)15-20(19-5-3-4-8-24-19)26-11-13-28-14-12-26/h3-10,20H,11-15H2,1-2H3
• InChIKey: KOEYWXMYRAUXBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]-1-(pyridin-2-yl)ethyl}morpholine
• IUPAC传统名: 4-{2-[2-(3-fluoro-2,4-dimethylphenyl)imidazol-1-yl]-1-(pyridin-2-yl)ethyl}morpholine
• 别名: 4-{2-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]-1-pyridin-2-ylethyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8439786
• LogD (pH = 7.4): 3.8423915
• Log P: 3.8731399
• 摩尔折射率: 118.0823 cm^3
• 极化性: 41.737648 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: 2.53
• LOG S: -1.83
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5