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

• ChemBase编号: 599523
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: n1(c(nnc1C1CCN(CC1)CCc1ccccc1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C21H31N5/c1-24(2)16-20-22-23-21(26(20)19-8-9-19)18-11-14-25(15-12-18)13-10-17-6-4-3-5-7-17/h3-7,18-19H,8-16H2,1-2H3
• InChIKey: YYEUPYQESDSUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-cyclopropyl-5-[1-(2-phenylethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC传统名: ({4-cyclopropyl-5-[1-(2-phenylethyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• 别名: ({4-cyclopropyl-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): -2.088219
• LogD (pH = 7.4): 0.48133382
• Log P: 2.2209527
• 摩尔折射率: 108.7412 cm^3
• 极化性: 41.168076 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: 2.15
• LOG S: -2.61
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7