6-{1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 657457
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CC(c3cc(ncn3)O)CCC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C18H19N7O2/c1-24-22-17(21-23-24)12-4-6-13(7-5-12)18(27)25-8-2-3-14(10-25)15-9-16(26)20-11-19-15/h4-7,9,11,14H,2-3,8,10H2,1H3,(H,19,20,26)
• InChIKey: MRIFHNBINPDHCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-{1-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]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): 2.334957
• LogD (pH = 7.4): 2.3349392
• Log P: 2.3349595
• 摩尔折射率: 122.7004 cm^3
• 极化性: 37.181084 Å^3
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.55
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 3