2-methyl-5-{2-oxo-2-[4-(2-phenylethyl)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 581539
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC(CC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)CCc1ccccc1)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C20H25N3O2/c1-15-21-14-18(20(25)22-15)13-19(24)23-11-9-17(10-12-23)8-7-16-5-3-2-4-6-16/h2-6,14,17H,7-13H2,1H3,(H,21,22,25)
• InChIKey: VHTNJMPCYZTHCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8114104
• LogD (pH = 7.4): 1.80595
• Log P: 1.8115295
• 摩尔折射率: 97.5764 cm^3
• 极化性: 37.47834 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.01
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5