4-[3-(4-fluorophenyl)propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 666029
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(=O)CN(C(=O)CCc2ccc(F)cc2)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCc1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c1-27-19-4-2-3-17(13-19)14-23-11-12-24(15-21(23)26)20(25)10-7-16-5-8-18(22)9-6-16/h2-6,8-9,13H,7,10-12,14-15H2,1H3
• InChIKey: IBFSATVXHGANHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(4-fluorophenyl)propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[3-(4-fluorophenyl)propanoyl]-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[3-(4-fluorophenyl)propanoyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416943
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.352344
• LogD (pH = 7.4): 2.352344
• Log P: 2.352344
• 摩尔折射率: 100.6056 cm^3
• 极化性: 38.529568 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -4.13
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6