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

• ChemBase编号: 676776
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n1nc(cn1CC1CN(C(=O)c2cnc(nc2)CC)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C17H24N6O2/c1-2-16-18-8-14(9-19-16)17(25)22-6-3-4-13(10-22)11-23-12-15(5-7-24)20-21-23/h8-9,12-13,24H,2-7,10-11H2,1H3
• InChIKey: FJSKDRAAMZVIIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524849
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.18257524
• LogD (pH = 7.4): 0.18259121
• Log P: 0.18259142
• 摩尔折射率: 105.3391 cm^3
• 极化性: 35.10911 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: -1.01
• LOG S: -2.16
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6