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

• ChemBase编号: 848060
• 分子式: C17H32N6
• 平均质量: 320.47618
• 单一同位素质量: 320.26884505
• SMILES: n1(c(nnc1C1CCN(CC1)C(C)C)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H32N6/c1-14(2)23-7-5-15(6-8-23)17-19-18-16(21(17)4)13-22-11-9-20(3)10-12-22/h14-15H,5-13H2,1-4H3
• InChIKey: BAYWJMXSFKBSLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({4-methyl-5-[1-(propan-2-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)piperazine
• IUPAC传统名: 1-{[5-(1-isopropylpiperidin-4-yl)-4-methyl-1,2,4-triazol-3-yl]methyl}-4-methylpiperazine
• 别名: 1-{[5-(1-isopropylpiperidin-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): -5.1522474
• LogD (pH = 7.4): -1.8209248
• Log P: 0.36275652
• 摩尔折射率: 97.3799 cm^3
• 极化性: 36.848537 Å^3
• 极化表面积: 40.43 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: 0.77
• LOG S: -1.19
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 4