2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 675466
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Cc1c[nH]c(=O)[nH]c1=O)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-23-10-8-17(9-11-23)24(12-7-15-5-3-2-4-6-15)18(25)13-16-14-21-20(27)22-19(16)26/h2-6,14,17H,7-13H2,1H3,(H2,21,22,26,27)
• InChIKey: HMPXGSRVQLGDNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)acetamide
• 别名: 2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.698868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5003142
• LogD (pH = 7.4): -0.7455363
• Log P: 0.15410687
• 摩尔折射率: 103.0271 cm^3
• 极化性: 39.573605 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: 1.68
• LOG S: -3.34
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6