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

• ChemBase编号: 670320
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)CCc2occc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CCc1ccco1
• InChI: InChI=1S/C17H21N3O3/c1-12-18-15(10-16(21)19-12)13-4-2-8-20(11-13)17(22)7-6-14-5-3-9-23-14/h3,5,9-10,13H,2,4,6-8,11H2,1H3,(H,18,19,21)
• InChIKey: OQVYTTVMUHZRKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1215787
• LogD (pH = 7.4): 2.1215792
• Log P: 2.12159
• 摩尔折射率: 85.9439 cm^3
• 极化性: 32.609234 Å^3
• 极化表面积: 79.46 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.02
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4