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

• ChemBase编号: 438811
• 分子式: C16H18ClFN4O3
• 平均质量: 368.7905232
• 单一同位素质量: 368.10514636
• SMILES: N1(C(=O)NCCC1=O)CC(=O)N1CCN(c2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(c(c1)Cl)F)CN1C(=O)CCNC1=O
• InChI: InChI=1S/C16H18ClFN4O3/c17-12-9-11(1-2-13(12)18)20-5-7-21(8-6-20)15(24)10-22-14(23)3-4-19-16(22)25/h1-2,9H,3-8,10H2,(H,19,25)
• InChIKey: JNMLENXXIAJAKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3294935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6138264
• LogD (pH = 7.4): 0.6138468
• Log P: 0.61384755
• 摩尔折射率: 89.9122 cm^3
• 极化性: 33.82506 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: -0.08
• LOG S: -3.13
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3