2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]acetamide

• ChemBase编号: 640105
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c(=O)[nH]c1=O)NC1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C19H24N4O3/c1-12-4-3-5-15(10-12)23-8-6-14(7-9-23)21-17(24)11-16-13(2)20-19(26)22-18(16)25/h3-5,10,14H,6-9,11H2,1-2H3,(H,21,24)(H2,20,22,25,26)
• InChIKey: FAOHBAJGIATSEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]acetamide
• 别名: 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.93801
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.4291035
• LogD (pH = 7.4): 0.7084376
• Log P: 0.7147403
• 摩尔折射率: 100.1216 cm^3
• 极化性: 37.283573 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.68
• LOG S: -3.23
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 4