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

• ChemBase编号: 559928
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n1c(cc(nc1C)C1CCN(C(=O)CCc2sccc2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)CCc1cccs1
• InChI: InChI=1S/C17H21N3O2S/c1-12-18-15(11-16(21)19-12)13-6-8-20(9-7-13)17(22)5-4-14-3-2-10-23-14/h2-3,10-11,13H,4-9H2,1H3,(H,18,19,21)
• InChIKey: ZXVUIGSVENPILO-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-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(thiophen-2-yl)propan-1-one
• 别名: 2-methyl-6-{1-[3-(2-thienyl)propanoyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9770794
• LogD (pH = 7.4): 2.9770806
• Log P: 2.9770913
• 摩尔折射率: 90.5969 cm^3
• 极化性: 34.390293 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.56
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4