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

• ChemBase编号: 436061
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n1(c(nnc1C1CCN(Cc2cc(O)ccc2)CC1)CN1CCN(CC1)C)C
• Canonical SMILES: CN1CCN(CC1)Cc1nnc(n1C)C1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C21H32N6O/c1-24-10-12-27(13-11-24)16-20-22-23-21(25(20)2)18-6-8-26(9-7-18)15-17-4-3-5-19(28)14-17/h3-5,14,18,28H,6-13,15-16H2,1-2H3
• InChIKey: HQJNZSLKDIIZPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.461496
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9224155
• LogD (pH = 7.4): -0.4148119
• Log P: 0.7747275
• 摩尔折射率: 114.806 cm^3
• 极化性: 43.36062 Å^3
• 极化表面积: 60.66 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: 0.59
• LOG S: -0.92
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 5