4-[2-(2-chloro-4-fluorophenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 682466
• 分子式: C19H17ClF2N2O2
• 平均质量: 378.8002864
• 单一同位素质量: 378.09466191
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H17ClF2N2O2/c20-17-10-16(22)5-4-14(17)9-18(25)24-7-6-23(19(26)12-24)11-13-2-1-3-15(21)8-13/h1-5,8,10H,6-7,9,11-12H2
• InChIKey: DZYVLZHNPMXXAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chloro-4-fluorophenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-(2-chloro-4-fluorophenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-[(2-chloro-4-fluorophenyl)acetyl]-1-(3-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416515
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8121932
• LogD (pH = 7.4): 2.8121932
• Log P: 2.8121932
• 摩尔折射率: 94.5626 cm^3
• 极化性: 35.808174 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.44
• LOG S: -4.04
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4