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

• ChemBase编号: 670707
• 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)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-15-12-24(20(27)22-19(15)26)14-18(25)21-17-8-5-10-23(13-17)11-9-16-6-3-2-4-7-16/h2-4,6-7,12,17H,5,8-11,13-14H2,1H3,(H,21,25)(H,22,26,27)
• InChIKey: JROVDTCHVOVXDE-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-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: 2-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.012981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6733112
• LogD (pH = 7.4): 0.08532068
• Log P: 1.0112395
• 摩尔折射率: 102.6245 cm^3
• 极化性: 39.49855 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: 1.03
• LOG S: -2.78
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6