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

• ChemBase编号: 599168
• 分子式: C19H36N6
• 平均质量: 348.52934
• 单一同位素质量: 348.30014518
• SMILES: n1(c(nnc1C1CCN(CC1)CCC(C)C)CN1CCN(CC1)C)C
• Canonical SMILES: CC(CCN1CCC(CC1)c1nnc(n1C)CN1CCN(CC1)C)C
• InChI: InChI=1S/C19H36N6/c1-16(2)5-8-24-9-6-17(7-10-24)19-21-20-18(23(19)4)15-25-13-11-22(3)12-14-25/h16-17H,5-15H2,1-4H3
• InChIKey: ONAPTWDDLXNCPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.4747877
• LogD (pH = 7.4): -1.3870733
• Log P: 1.2002916
• 摩尔折射率: 106.6347 cm^3
• 极化性: 40.53491 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 6