2-[({5-[1-(2,6-dimethylpyridin-4-yl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethan-1-ol

• ChemBase编号: 366935
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: n1(c(nnc1C1CCN(c2cc(nc(c2)C)C)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C19H30N6O/c1-14-11-17(12-15(2)20-14)25-7-5-16(6-8-25)19-22-21-18(24(19)4)13-23(3)9-10-26/h11-12,16,26H,5-10,13H2,1-4H3
• InChIKey: SWBQRPMULKKSGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(2,6-dimethylpyridin-4-yl)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-(2,6-dimethylpyridin-4-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[({5-[1-(2,6-dimethylpyridin-4-yl)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: 15.593013
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8553343
• LogD (pH = 7.4): -1.6692156
• Log P: -0.011659919
• 摩尔折射率: 105.9793 cm^3
• 极化性: 39.29945 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.1
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6