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

• ChemBase编号: 601093
• 分子式: C19H36N6O
• 平均质量: 364.52874
• 单一同位素质量: 364.2950598
• SMILES: n1(c(nnc1C1CCN(C2CCN(CC2)CC)CC1)CN(CCO)C)C
• Canonical SMILES: OCCN(Cc1nnc(n1C)C1CCN(CC1)C1CCN(CC1)CC)C
• InChI: InChI=1S/C19H36N6O/c1-4-24-9-7-17(8-10-24)25-11-5-16(6-12-25)19-21-20-18(23(19)3)15-22(2)13-14-26/h16-17,26H,4-15H2,1-3H3
• InChIKey: QPZKCAWLYZVVEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({5-[1-(1-ethylpiperidin-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-(1-ethylpiperidin-4-yl)piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl}methyl)(methyl)amino]ethanol
• 别名: 2-[{[5-(1'-ethyl-1,4'-bipiperidin-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: 1
• LogD (pH = 5.5): -6.6630926
• LogD (pH = 7.4): -3.1442866
• Log P: -0.56423396
• 摩尔折射率: 108.6544 cm^3
• 极化性: 41.150253 Å^3
• 极化表面积: 60.66 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: 1
• Log P: 1.26
• LOG S: -1.93
• 极化表面积: 60.66 Å^2
• 可自由旋转的化学键: 7