1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 642237
• 分子式: C15H28N6
• 平均质量: 292.42302
• 单一同位素质量: 292.23754493
• SMILES: c1(ncnn1CC)CN1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C15H28N6/c1-3-21-15(16-13-17-21)12-19-8-10-20(11-9-19)14-4-6-18(2)7-5-14/h13-14H,3-12H2,1-2H3
• InChIKey: GRWRPFWAHNIFEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.40137
• LogD (pH = 7.4): -1.8698763
• Log P: -0.040116888
• 摩尔折射率: 98.255 cm^3
• 极化性: 33.233456 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -0.47
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 4