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

• ChemBase编号: 680437
• 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(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCc1ccccc1)C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H26N4O3/c1-23(18(25)12-16-13-21-20(27)22-19(16)26)17-8-5-10-24(14-17)11-9-15-6-3-2-4-7-15/h2-4,6-7,13,17H,5,8-12,14H2,1H3,(H2,21,22,26,27)
• InChIKey: HREBXMHIUYQEBM-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-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: 2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.715872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.211311
• LogD (pH = 7.4): -0.5033822
• Log P: 0.54887575
• 摩尔折射率: 102.8063 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: 1.49
• LOG S: -3.17
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 6