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

• ChemBase编号: 374677
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Cn1c(C)cc(nc1=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-15-12-16(2)24(21(27)22-15)14-20(26)23-10-8-18(9-11-23)19(25)13-17-6-4-3-5-7-17/h3-7,12,18-19,25H,8-11,13-14H2,1-2H3
• InChIKey: SZBSYBHIEQZVCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.817265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0053719
• LogD (pH = 7.4): 1.0053719
• Log P: 1.005372
• 摩尔折射率: 105.5514 cm^3
• 极化性: 39.94378 Å^3
• 极化表面积: 73.21 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: 1
• Log P: 1.13
• LOG S: -2.86
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5