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

• ChemBase编号: 823776
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(cc(nc1C)C1CCN(C(=O)COCc2ccccc2)CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)COCc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-14-20-17(11-18(23)21-14)16-7-9-22(10-8-16)19(24)13-25-12-15-5-3-2-4-6-15/h2-6,11,16H,7-10,12-13H2,1H3,(H,20,21,23)
• InChIKey: CCAPSIDUUVWSHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 6-{1-[(benzyloxy)acetyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3358967
• LogD (pH = 7.4): 2.3358977
• Log P: 2.3359087
• 摩尔折射率: 95.2961 cm^3
• 极化性: 36.411434 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.77
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5