1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 817228
• 分子式: C14H19N7O2
• 平均质量: 317.34636
• 单一同位素质量: 317.16002288
• SMILES: n1nn(cn1)CCC(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)CCn1cnnn1
• InChI: InChI=1S/C14H19N7O2/c1-10-16-12(8-13(22)17-10)11-2-5-20(6-3-11)14(23)4-7-21-9-15-18-19-21/h8-9,11H,2-7H2,1H3,(H,16,17,22)
• InChIKey: JALZSBVJRIOCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 2-methyl-6-{1-[3-(1H-tetrazol-1-yl)propanoyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.02832057
• LogD (pH = 7.4): 0.02832184
• Log P: 0.0283326
• 摩尔折射率: 95.905 cm^3
• 极化性: 30.889635 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: -1.29
• LOG S: -1.72
• 极化表面积: 109.92 Å^2
• 可自由旋转的化学键: 4