2-(2,5-dimethoxyphenyl)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 436908
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n(cnn1)C)CC1CCN(C(=O)Cc2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(cc1CC(=O)N1CCC(CC1)Cc1nncn1C)OC
• InChI: InChI=1S/C19H26N4O3/c1-22-13-20-21-18(22)10-14-6-8-23(9-7-14)19(24)12-15-11-16(25-2)4-5-17(15)26-3/h4-5,11,13-14H,6-10,12H2,1-3H3
• InChIKey: DBDSEAXFGPONHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-1-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,5-dimethoxyphenyl)-1-{4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}ethanone
• 别名: 1-[(2,5-dimethoxyphenyl)acetyl]-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6612421
• LogD (pH = 7.4): 0.662172
• Log P: 0.6621839
• 摩尔折射率: 100.7873 cm^3
• 极化性: 37.80594 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6