2,6-dimethyl-5-{2-oxo-2-[3-(2-phenylacetyl)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 580424
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)Cc1c(C)nc([nH]c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O3/c1-14-18(21(27)23-15(2)22-14)12-20(26)24-10-6-9-17(13-24)19(25)11-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-13H2,1-2H3,(H,22,23,27)
• InChIKey: QZGLYAFURPYKEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2461673
• LogD (pH = 7.4): 1.2404464
• Log P: 1.2462591
• 摩尔折射率: 103.9088 cm^3
• 极化性: 39.47411 Å^3
• 极化表面积: 78.84 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: 1.71
• LOG S: -3.34
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 5