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

• ChemBase编号: 498126
• 分子式: C15H28N6
• 平均质量: 292.42302
• 单一同位素质量: 292.23754493
• SMILES: n1(c(nnc1C1CCN(CC1)C)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C
• InChI: InChI=1S/C15H28N6/c1-18-6-4-13(5-7-18)15-17-16-14(20(15)3)12-21-10-8-19(2)9-11-21/h13H,4-12H2,1-3H3
• InChIKey: ZJZIPLGTXFALHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[4-methyl-5-(1-methylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}piperazine
• IUPAC传统名: 1-methyl-4-{[4-methyl-5-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl}piperazine
• 别名: 1-methyl-4-{[4-methyl-5-(1-methylpiperidin-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): -5.5926256
• LogD (pH = 7.4): -2.1011534
• Log P: -0.41062644
• 摩尔折射率: 88.2125 cm^3
• 极化性: 33.16371 Å^3
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.11
• LOG S: -0.23
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 3