1-(2-chlorophenyl)-4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 315451
• 分子式: C19H20ClFN2O3
• 平均质量: 378.8251032
• 单一同位素质量: 378.11464841
• SMILES: N1(C(=O)CN(Cc2c(cc(c(c2)OC)OC)F)CC1)c1c(Cl)cccc1
• Canonical SMILES: COc1cc(CN2CCN(C(=O)C2)c2ccccc2Cl)c(cc1OC)F
• InChI: InChI=1S/C19H20ClFN2O3/c1-25-17-9-13(15(21)10-18(17)26-2)11-22-7-8-23(19(24)12-22)16-6-4-3-5-14(16)20/h3-6,9-10H,7-8,11-12H2,1-2H3
• InChIKey: JIHNLMJBJLFZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperazin-2-one
• 别名: 1-(2-chlorophenyl)-4-(2-fluoro-4,5-dimethoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.500866
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9307551
• LogD (pH = 7.4): 2.9506137
• Log P: 2.950873
• 摩尔折射率: 98.0571 cm^3
• 极化性: 37.745388 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.74
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5