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

• ChemBase编号: 779852
• 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)N2CCC(c3cc(ncn3)O)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCC(CC1)c1ncnc(c1)O
• InChI: InChI=1S/C18H19N7O2/c1-24-22-17(21-23-24)13-2-4-14(5-3-13)18(27)25-8-6-12(7-9-25)15-10-16(26)20-11-19-15/h2-5,10-12H,6-9H2,1H3,(H,19,20,26)
• InChIKey: LCVQDQRAZQTARN-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-4-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 6-{1-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.189017
• LogD (pH = 7.4): 2.189
• Log P: 2.18902
• 摩尔折射率: 122.8544 cm^3
• 极化性: 37.18121 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: -0.75
• LOG S: -2.53
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 3