6-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 786462
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)C(=O)c2ccc3c(c2)OCO3)[nH]c(=O)[nH]1
• InChI: InChI=1S/C18H19N3O5/c22-16-7-13(19-18(24)20-16)9-21-5-1-2-12(8-21)17(23)11-3-4-14-15(6-11)26-10-25-14/h3-4,6-7,12H,1-2,5,8-10H2,(H2,19,20,22,24)
• InChIKey: MKYMJUXKJPUTGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[3-(2H-1,3-benzodioxole-5-carbonyl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[3-(1,3-benzodioxol-5-ylcarbonyl)piperidin-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.689566
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7424388
• LogD (pH = 7.4): 0.5068853
• Log P: 0.6151089
• 摩尔折射率: 92.8708 cm^3
• 极化性: 35.423283 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.95
• 极化表面积: 104.49 Å^2
• 可自由旋转的化学键: 4