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

• ChemBase编号: 600811
• 分子式: C20H38N6
• 平均质量: 362.55592
• 单一同位素质量: 362.31579525
• SMILES: n1(c(nnc1C1CCN(CC1)CC(CC)CC)CN1CCN(CC1)C)C
• Canonical SMILES: CCC(CN1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C)CC
• InChI: InChI=1S/C20H38N6/c1-5-17(6-2)15-25-9-7-18(8-10-25)20-22-21-19(24(20)4)16-26-13-11-23(3)12-14-26/h17-18H,5-16H2,1-4H3
• InChIKey: VMQZGSYBYJUFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[1-(2-ethylbutyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({5-[1-(2-ethylbutyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)-4-methylpiperazine
• 别名: 1-({5-[1-(2-ethylbutyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-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): -4.01849
• LogD (pH = 7.4): -1.1623899
• Log P: 1.7228141
• 摩尔折射率: 111.1587 cm^3
• 极化性: 42.378555 Å^3
• 极化表面积: 40.43 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: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.85
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 7