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

• ChemBase编号: 366600
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CCC(CC1)OCc1ccccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)OCc1ccccc1)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C19H23N3O4/c1-21-18(24)15(12-20-19(21)25)11-17(23)22-9-7-16(8-10-22)26-13-14-5-3-2-4-6-14/h2-6,12,16H,7-11,13H2,1H3,(H,20,25)
• InChIKey: VNXFSFIFCLYZMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.558032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21432738
• LogD (pH = 7.4): 0.2140329
• Log P: 0.21433118
• 摩尔折射率: 96.1932 cm^3
• 极化性: 36.918438 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.06
• LOG S: -3.56
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5