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

• ChemBase编号: 325320
• 分子式: C16H32N6O
• 平均质量: 324.46488
• 单一同位素质量: 324.26375967
• SMILES: n1(c(nnc1C1CCN(CC(N)(C)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)CC(N)(C)C)C
• InChI: InChI=1S/C16H32N6O/c1-16(2,17)12-22-7-5-13(6-8-22)15-19-18-14(21(15)4)11-20(3)9-10-23/h13,23H,5-12,17H2,1-4H3
• InChIKey: DAAJKXAYSAWCFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(2-amino-2-methylpropyl)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-(2-amino-2-methylpropyl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(2-amino-2-methylpropyl)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: 15.593014
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.450467
• LogD (pH = 7.4): -3.6149757
• Log P: -1.0476801
• 摩尔折射率: 95.4615 cm^3
• 极化性: 36.354927 Å^3
• 极化表面积: 83.44 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: 0.15
• LOG S: -0.69
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7