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

• ChemBase编号: 425253
• 分子式: C16H30N6
• 平均质量: 306.4496
• 单一同位素质量: 306.25319499
• SMILES: c1(ncnn1CC)CN1CC(CN2CCN(CC2)C)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)CN1CCN(CC1)C
• InChI: InChI=1S/C16H30N6/c1-3-22-16(17-14-18-22)13-21-6-4-5-15(12-21)11-20-9-7-19(2)8-10-20/h14-15H,3-13H2,1-2H3
• InChIKey: GVPMTGPUMDFEPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.7660546
• LogD (pH = 7.4): -1.0784911
• Log P: 0.46204057
• 摩尔折射率: 102.9742 cm^3
• 极化性: 35.075832 Å^3
• 极化表面积: 40.43 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: 0.06
• LOG S: -0.48
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 5