5-{2-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 833030
• 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(nc1)C)CC(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cc1cnc([nH]c1=O)C)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-15-22-14-18(21(27)23-15)13-20(26)24-11-9-17(10-12-24)19(25)8-7-16-5-3-2-4-6-16/h2-6,14,17,19,25H,7-13H2,1H3,(H,22,23,27)
• InChIKey: NCWPIDDHZDTVFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.235146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9472306
• LogD (pH = 7.4): 0.94175416
• Log P: 0.94733334
• 摩尔折射率: 103.7699 cm^3
• 极化性: 39.94534 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.22
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 6