2-(2,3-dimethylphenoxy)-1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 861839
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C2CN(C(=O)COc3c(c(ccc3)C)C)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)COc1cccc(c1C)C
• InChI: InChI=1S/C20H27N3O2/c1-4-22-12-10-21-20(22)17-8-6-11-23(13-17)19(24)14-25-18-9-5-7-15(2)16(18)3/h5,7,9-10,12,17H,4,6,8,11,13-14H2,1-3H3
• InChIKey: AZZGAZMMTIIXEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenoxy)-1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2,3-dimethylphenoxy)-1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(2,3-dimethylphenoxy)acetyl]-3-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 16.579649
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3026779
• LogD (pH = 7.4): 2.942447
• Log P: 2.9714985
• 摩尔折射率: 98.9868 cm^3
• 极化性: 37.913612 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5