1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methylpiperazin-2-one

• ChemBase编号: 329041
• 分子式: C19H20ClFN2O2
• 平均质量: 362.8257032
• 单一同位素质量: 362.11973379
• SMILES: N1(C(=O)CN(Cc2c(ccc(c2)F)OC)C(C1)C)c1ccc(cc1)Cl
• Canonical SMILES: COc1ccc(cc1CN1CC(=O)N(CC1C)c1ccc(cc1)Cl)F
• InChI: InChI=1S/C19H20ClFN2O2/c1-13-10-23(17-6-3-15(20)4-7-17)19(24)12-22(13)11-14-9-16(21)5-8-18(14)25-2/h3-9,13H,10-12H2,1-2H3
• InChIKey: ONYXLIJTSFKMTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methylpiperazin-2-one
• IUPAC传统名: 1-(4-chlorophenyl)-4-[(5-fluoro-2-methoxyphenyl)methyl]-5-methylpiperazin-2-one
• 别名: 1-(4-chlorophenyl)-4-(5-fluoro-2-methoxybenzyl)-5-methyl-2-piperazinone

理论计算性质

Provided by Chembridge

• LOG S: -5.26
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 4.0

JChem

• 摩尔折射率: 96.0127 cm^3
• 极化性: 37.020145 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 17.523245
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.357541
• LogD (pH = 7.4): 3.522552
• Log P: 3.5251193