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

• ChemBase编号: 659836
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)COc2c(c(ccc2)C)C)C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)COc1cccc(c1C)C
• InChI: InChI=1S/C20H27N3O2/c1-16-6-5-8-19(17(16)2)25-14-20(24)23-11-4-3-7-18(23)9-12-22-13-10-21-15-22/h5-6,8,10,13,15,18H,3-4,7,9,11-12,14H2,1-2H3
• InChIKey: QIMSYETXLOOFAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.554535
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3050027
• LogD (pH = 7.4): 2.769175
• Log P: 2.83783
• 摩尔折射率: 98.9219 cm^3
• 极化性: 37.995293 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.1
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6