1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethan-1-one

• ChemBase编号: 483236
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: n1c(cc(nc1C)C1CCN(C(=O)COCC2OCCCC2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)COCC1CCCCO1
• InChI: InChI=1S/C18H27N3O4/c1-13-19-16(10-17(22)20-13)14-5-7-21(8-6-14)18(23)12-24-11-15-4-2-3-9-25-15/h10,14-15H,2-9,11-12H2,1H3,(H,19,20,22)
• InChIKey: ARFRZDSHLYDFFI-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]-2-(oxan-2-ylmethoxy)ethan-1-one
• IUPAC传统名: 1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-2-(oxan-2-ylmethoxy)ethanone
• 别名: 2-methyl-6-{1-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-4-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.347013
• LogD (pH = 7.4): 1.3470141
• Log P: 1.3470248
• 摩尔折射率: 93.5392 cm^3
• 极化性: 36.03604 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.89
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 5