2-(3,4-dimethoxyphenyl)-1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 368582
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C2CN(C(=O)Cc3cc(c(cc3)OC)OC)CCC2)n(ccn1)CC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C20H27N3O3/c1-4-22-11-9-21-20(22)16-6-5-10-23(14-16)19(24)13-15-7-8-17(25-2)18(12-15)26-3/h7-9,11-12,16H,4-6,10,13-14H2,1-3H3
• InChIKey: QNDBLIRBDVVTML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(3,4-dimethoxyphenyl)acetyl]-3-(1-ethyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2779286
• LogD (pH = 7.4): 1.9176978
• Log P: 1.9467494
• 摩尔折射率: 100.5906 cm^3
• 极化性: 38.746716 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.43
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6