4-[2-(2-chloro-4-fluorophenoxy)propanoyl]-1-phenylpiperazin-2-one

• ChemBase编号: 859710
• 分子式: C19H18ClFN2O3
• 平均质量: 376.8092232
• 单一同位素质量: 376.09899835
• SMILES: N1(C(=O)C(Oc2c(cc(cc2)F)Cl)C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)OC(C(=O)N1CCN(C(=O)C1)c1ccccc1)C
• InChI: InChI=1S/C19H18ClFN2O3/c1-13(26-17-8-7-14(21)11-16(17)20)19(25)22-9-10-23(18(24)12-22)15-5-3-2-4-6-15/h2-8,11,13H,9-10,12H2,1H3
• InChIKey: UUQWHUQHMTYRIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chloro-4-fluorophenoxy)propanoyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[2-(2-chloro-4-fluorophenoxy)propanoyl]-1-phenylpiperazin-2-one
• 别名: 4-[2-(2-chloro-4-fluorophenoxy)propanoyl]-1-phenyl-2-piperazinone

理论计算性质

JChem

• LogD (pH = 7.4): 2.8543046
• Log P: 2.8543046
• 摩尔折射率: 95.2453 cm^3
• 极化性: 36.79102 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.294202
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8543046

Provided by Chembridge

• Log P: 2.49
• LOG S: -4.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0