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

• ChemBase编号: 412999
• 分子式: C16H27N7O
• 平均质量: 333.43188
• 单一同位素质量: 333.22770852
• SMILES: n1(c(nnc1C1CCN(Cc2nc[nH]c2)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)Cc1nc[nH]c1)C
• InChI: InChI=1S/C16H27N7O/c1-21(7-8-24)11-15-19-20-16(22(15)2)13-3-5-23(6-4-13)10-14-9-17-12-18-14/h9,12-13,24H,3-8,10-11H2,1-2H3,(H,17,18)
• InChIKey: YPEQFPGAIVSOFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.907749
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8982487
• LogD (pH = 7.4): -1.5913298
• Log P: -1.260373
• 摩尔折射率: 95.4999 cm^3
• 极化性: 35.72363 Å^3
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.81
• LOG S: -1.24
• 极化表面积: 86.1 Å^2
• 可自由旋转的化学键: 7