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

• ChemBase编号: 647770
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCC(N1CCCCC1)c1ccccc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-23-19(26)16(13-22-20(23)27)12-18(25)21-14-17(15-8-4-2-5-9-15)24-10-6-3-7-11-24/h2,4-5,8-9,13,17H,3,6-7,10-12,14H2,1H3,(H,21,25)(H,22,27)
• InChIKey: ZIXNANGDNBKPIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]acetamide
• 别名: 2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(2-phenyl-2-piperidin-1-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.563168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9334189
• LogD (pH = 7.4): -0.18600632
• Log P: 0.95824677
• 摩尔折射率: 102.6523 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: 1.72
• LOG S: -3.37
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6