1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 860955
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CC(c3cc(ncn3)O)CCC2)cc1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H19N7O2/c26-17-9-16(19-11-20-17)14-2-1-7-24(10-14)18(27)8-13-3-5-15(6-4-13)25-12-21-22-23-25/h3-6,9,11-12,14H,1-2,7-8,10H2,(H,19,20,26)
• InChIKey: OINCRABGJCFFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• 别名: 6-(1-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}piperidin-3-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2131869
• LogD (pH = 7.4): 1.2131691
• Log P: 1.2131896
• 摩尔折射率: 101.1085 cm^3
• 极化性: 37.465874 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.77
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 4