1-(2,3-dimethoxybenzoyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase编号: 466677
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(C(=O)N2CCC(Cc3n(cnn3)C)CC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C18H24N4O3/c1-21-12-19-20-16(21)11-13-7-9-22(10-8-13)18(23)14-5-4-6-15(24-2)17(14)25-3/h4-6,12-13H,7-11H2,1-3H3
• InChIKey: DIDCPUUXXKECBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethoxybenzoyl)-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-(2,3-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-(2,3-dimethoxybenzoyl)-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): 0.6810767
• LogD (pH = 7.4): 0.6820066
• Log P: 0.68201846
• 摩尔折射率: 96.7359 cm^3
• 极化性: 35.76482 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.05
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5