4-[2-(3-fluoro-4-phenylphenyl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one

• ChemBase编号: 568192
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: N1(C(=O)C(c2cc(c(cc2)c2ccccc2)F)C)C(C(=O)NCC1)CCO
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)C(c1ccc(c(c1)F)c1ccccc1)C
• InChI: InChI=1S/C21H23FN2O3/c1-14(21(27)24-11-10-23-20(26)19(24)9-12-25)16-7-8-17(18(22)13-16)15-5-3-2-4-6-15/h2-8,13-14,19,25H,9-12H2,1H3,(H,23,26)
• InChIKey: ILCDRPTUYCSSPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-fluoro-4-phenylphenyl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one
• IUPAC传统名: 4-[2-(3-fluoro-4-phenylphenyl)propanoyl]-3-(2-hydroxyethyl)piperazin-2-one
• 别名: 4-[2-(2-fluoro-4-biphenylyl)propanoyl]-3-(2-hydroxyethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.540939
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.889323
• LogD (pH = 7.4): 1.8893228
• Log P: 1.889323
• 摩尔折射率: 100.6458 cm^3
• 极化性: 39.80447 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -2.73
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5