2-(benzyloxy)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 856550
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(C(=O)COCc2ccccc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)COCc1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-14-20-17(10-18(23)21-14)16-8-5-9-22(11-16)19(24)13-25-12-15-6-3-2-4-7-15/h2-4,6-7,10,16H,5,8-9,11-13H2,1H3,(H,20,21,23)
• InChIKey: KGIRCCVRRVDMBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(benzyloxy)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(benzyloxy)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 6-{1-[(benzyloxy)acetyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4818368
• LogD (pH = 7.4): 2.4818373
• Log P: 2.4818482
• 摩尔折射率: 95.1421 cm^3
• 极化性: 36.41131 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: 1.28
• LOG S: -2.78
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5