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

• ChemBase编号: 347067
• 分子式: C18H33N7O
• 平均质量: 363.50092
• 单一同位素质量: 363.27465871
• SMILES: n1(c(nnc1C1CCN(C(=O)N2CCN(CC2)C)CC1)CN(C)C)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)N1CCN(CC1)C)CN(C)C
• InChI: InChI=1S/C18H33N7O/c1-5-25-16(14-21(2)3)19-20-17(25)15-6-8-23(9-7-15)18(26)24-12-10-22(4)11-13-24/h15H,5-14H2,1-4H3
• InChIKey: TWLZIERXAQNZMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1592166
• LogD (pH = 7.4): -0.8827093
• Log P: -0.71311754
• 摩尔折射率: 105.7024 cm^3
• 极化性: 39.59474 Å^3
• 极化表面积: 60.74 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: 0.51
• LOG S: -2.29
• 极化表面积: 60.74 Å^2
• 可自由旋转的化学键: 4