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

• ChemBase编号: 457296
• 分子式: C18H30N8
• 平均质量: 358.4844
• 单一同位素质量: 358.259343
• SMILES: n1(c(nnc1C1CCN(Cc2ncc[nH]2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1ncc[nH]1
• InChI: InChI=1S/C18H30N8/c1-23-9-11-26(12-10-23)14-17-21-22-18(24(17)2)15-3-7-25(8-4-15)13-16-19-5-6-20-16/h5-6,15H,3-4,7-14H2,1-2H3,(H,19,20)
• InChIKey: WBXQEHKVMRPFLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -4.3513894
• LogD (pH = 7.4): -1.433061
• Log P: -0.7314569
• 摩尔折射率: 105.1069 cm^3
• 极化性: 39.573288 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
• Acid pKa: 12.618497
• 质子受体: 6
• 质子供体: 1

Provided by Chembridge

• Log P: -0.56
• LOG S: -1.64
• 极化表面积: 69.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1