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

• ChemBase编号: 830989
• 分子式: C18H30N8
• 平均质量: 358.4844
• 单一同位素质量: 358.259343
• SMILES: n1(c(nnc1C1CCN(Cc2nc[nH]c2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H30N8/c1-23-7-9-26(10-8-23)13-17-21-22-18(24(17)2)15-3-5-25(6-4-15)12-16-11-19-14-20-16/h11,14-15H,3-10,12-13H2,1-2H3,(H,19,20)
• InChIKey: DSVLLOVTKJRGKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.90865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.7597237
• LogD (pH = 7.4): -1.5890474
• Log P: -0.72315145
• 摩尔折射率: 105.2577 cm^3
• 极化性: 39.5725 Å^3
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.06
• LOG S: -1.21
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 5