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

• ChemBase编号: 460991
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CCN(c2c3c(ccc2)cccc3)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cccc2c1cccc2)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C20H22N4O3/c25-18-8-9-21-20(27)24(18)14-19(26)23-12-10-22(11-13-23)17-7-3-5-15-4-1-2-6-16(15)17/h1-7H,8-14H2,(H,21,27)
• InChIKey: QJJKYFUQLJRYMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.496819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85087997
• LogD (pH = 7.4): 0.85650516
• Log P: 0.8565777
• 摩尔折射率: 101.3412 cm^3
• 极化性: 39.549973 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: -0.01
• LOG S: -3.17
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3