({4-ethyl-5-[1-(2-phenylethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase编号: 710740
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: n1(c(nnc1C1CCN(CC1)CCc1ccccc1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)CCc1ccccc1)CN(C)C
• InChI: InChI=1S/C20H31N5/c1-4-25-19(16-23(2)3)21-22-20(25)18-11-14-24(15-12-18)13-10-17-8-6-5-7-9-17/h5-9,18H,4,10-16H2,1-3H3
• InChIKey: NCZOQOPNEJQQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-ethyl-5-[1-(2-phenylethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-ethyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-ethyl-5-[1-(2-phenylethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.202888
• LogD (pH = 7.4): 0.36976585
• Log P: 2.1121962
• 摩尔折射率: 106.2786 cm^3
• 极化性: 40.058247 Å^3
• 极化表面积: 37.19 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: 2.71
• LOG S: -3.0
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7