5-{2-[3-(2-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 346712
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1C)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H23N3O4/c1-13-5-2-3-7-16(13)26-12-14-6-4-8-22(11-14)17(23)9-15-10-20-19(25)21-18(15)24/h2-3,5,7,10,14H,4,6,8-9,11-12H2,1H3,(H2,20,21,24,25)
• InChIKey: ZRKHNXUWPJZPLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(2-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[3-(2-methylphenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-{3-[(2-methylphenoxy)methyl]piperidin-1-yl}-2-oxoethyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9727571
• LogD (pH = 7.4): 0.9705049
• Log P: 0.972786
• 摩尔折射率: 95.953 cm^3
• 极化性: 36.834236 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.82
• 极化表面积: 95.26 Å^2
• 可自由旋转的化学键: 5