1-(2-chlorophenyl)-4-(3-fluoro-4-methylbenzoyl)-5-methylpiperazin-2-one

• ChemBase编号: 693049
• 分子式: C19H18ClFN2O2
• 平均质量: 360.8098232
• 单一同位素质量: 360.10408373
• SMILES: N1(C(=O)CN(C(=O)c2cc(c(cc2)C)F)C(C1)C)c1c(Cl)cccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)c1ccc(c(c1)F)C)c1ccccc1Cl
• InChI: InChI=1S/C19H18ClFN2O2/c1-12-7-8-14(9-16(12)21)19(25)22-11-18(24)23(10-13(22)2)17-6-4-3-5-15(17)20/h3-9,13H,10-11H2,1-2H3
• InChIKey: RELWLRQERPPKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-(3-fluoro-4-methylbenzoyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-(3-fluoro-4-methylbenzoyl)-5-methylpiperazin-2-one
• 别名: 1-(2-chlorophenyl)-4-(3-fluoro-4-methylbenzoyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.248609
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5528076
• LogD (pH = 7.4): 3.5528076
• Log P: 3.5528076
• 摩尔折射率: 94.9198 cm^3
• 极化性: 35.782383 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.46
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2