2-[4-(5-methylpyrimidin-4-yl)piperidine-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol

• ChemBase编号: 608150
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(C(=O)N2CCC(c3ncncc3C)CC2)c(cc(n2nnnc2)cc1)O
• Canonical SMILES: Oc1cc(ccc1C(=O)N1CCC(CC1)c1ncncc1C)n1cnnn1
• InChI: InChI=1S/C18H19N7O2/c1-12-9-19-10-20-17(12)13-4-6-24(7-5-13)18(27)15-3-2-14(8-16(15)26)25-11-21-22-23-25/h2-3,8-11,13,26H,4-7H2,1H3
• InChIKey: MUOSCPAYVOJHCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methylpyrimidin-4-yl)piperidine-1-carbonyl]-5-(1H-1,2,3,4-tetrazol-1-yl)phenol
• IUPAC传统名: 2-[4-(5-methylpyrimidin-4-yl)piperidine-1-carbonyl]-5-(1,2,3,4-tetrazol-1-yl)phenol
• 别名: 2-{[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}-5-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.000475
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6446968
• LogD (pH = 7.4): 1.549657
• Log P: 1.6460806
• 摩尔折射率: 101.9388 cm^3
• 极化性: 37.184837 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: -0.24
• LOG S: -2.39
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 3