5-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 628361
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cc1c(C)nc([nH]c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-14-18(21(27)23-15(2)22-14)13-20(26)24-10-8-17(9-11-24)19(25)12-16-6-4-3-5-7-16/h3-7,17,19,25H,8-13H2,1-2H3,(H,22,23,27)
• InChIKey: NXSSEKCXCRYGDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(1-hydroxy-2-phenylethyl)-1-piperidinyl]-2-oxoethyl}-2,6-dimethyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.217178
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7047472
• LogD (pH = 7.4): 0.69902474
• Log P: 0.7048374
• 摩尔折射率: 104.988 cm^3
• 极化性: 39.94378 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.28
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5