3-butyl-4-[2-(4-fluorophenyl)benzoyl]-1-methylpiperazin-2-one

• ChemBase编号: 523105
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: N1(C(=O)c2c(c3ccc(cc3)F)cccc2)C(C(=O)N(CC1)C)CCCC
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1ccccc1c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c1-3-4-9-20-22(27)24(2)14-15-25(20)21(26)19-8-6-5-7-18(19)16-10-12-17(23)13-11-16/h5-8,10-13,20H,3-4,9,14-15H2,1-2H3
• InChIKey: NUWQMEYOIPKMQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-[2-(4-fluorophenyl)benzoyl]-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-[2-(4-fluorophenyl)benzoyl]-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(4'-fluoro-2-biphenylyl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.088972
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9884574
• LogD (pH = 7.4): 3.9884574
• Log P: 3.9884574
• 摩尔折射率: 104.2335 cm^3
• 极化性: 40.80682 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.32
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5