2-(2,5-dimethoxyphenyl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 771458
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCCCC1CCn1cccn1)OC
• InChI: InChI=1S/C20H27N3O3/c1-25-18-7-8-19(26-2)16(14-18)15-20(24)23-12-4-3-6-17(23)9-13-22-11-5-10-21-22/h5,7-8,10-11,14,17H,3-4,6,9,12-13,15H2,1-2H3
• InChIKey: OFFQRGMWEPJPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-[(2,5-dimethoxyphenyl)acetyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1355987
• LogD (pH = 7.4): 2.1357334
• Log P: 2.135735
• 摩尔折射率: 111.5776 cm^3
• 极化性: 38.819473 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.96
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7