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

• ChemBase编号: 831997
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-15-13-24(20(27)22-19(15)26)14-18(25)21-12-17(16-8-4-2-5-9-16)23-10-6-3-7-11-23/h2,4-5,8-9,13,17H,3,6-7,10-12,14H2,1H3,(H,21,25)(H,22,26,27)
• InChIKey: WXUGOFDBVBLCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(2-phenyl-2-piperidin-1-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.013377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5289806
• LogD (pH = 7.4): 0.22773819
• Log P: 1.1639608
• 摩尔折射率: 102.4705 cm^3
• 极化性: 39.570988 Å^3
• 极化表面积: 81.75 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: 1.11
• LOG S: -2.85
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6