3-{2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione

• ChemBase编号: 816377
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc(c1C)C)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C18H24N4O3/c1-13-4-3-5-15(14(13)2)20-8-10-21(11-9-20)17(24)12-22-16(23)6-7-19-18(22)25/h3-5H,6-12H2,1-2H3,(H,19,25)
• InChIKey: DOJWRIGOXRXVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• IUPAC传统名: 3-{2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1,3-diazinane-2,4-dione
• 别名: 3-{2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}dihydropyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 13.44698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88559383
• LogD (pH = 7.4): 0.8938372
• Log P: 0.8939437
• 摩尔折射率: 94.9734 cm^3
• 极化性: 35.619354 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.75
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3