5-methyl-1-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 703068
• 分子式: C15H23N3O4
• 平均质量: 309.36082
• 单一同位素质量: 309.16885623
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CC(OCCC)CCC1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C15H23N3O4/c1-3-7-22-12-5-4-6-17(9-12)13(19)10-18-8-11(2)14(20)16-15(18)21/h8,12H,3-7,9-10H2,1-2H3,(H,16,20,21)
• InChIKey: OAAGGBKUFRNYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-methyl-1-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]-3H-pyrimidine-2,4-dione
• 别名: 5-methyl-1-[2-oxo-2-(3-propoxypiperidin-1-yl)ethyl]pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18023422
• LogD (pH = 7.4): 0.17917414
• Log P: 0.18024775
• 摩尔折射率: 80.4506 cm^3
• 极化性: 31.055662 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: 0.35
• LOG S: -3.06
• 极化表面积: 84.4 Å^2
• 可自由旋转的化学键: 5