3-(3-fluorophenyl)-4-(3-methyl-3-phenylbutanoyl)piperazin-2-one

• ChemBase编号: 587221
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(=O)CC(c2ccccc2)(C)C)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1C(=O)NCCN1C(=O)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C21H23FN2O2/c1-21(2,16-8-4-3-5-9-16)14-18(25)24-12-11-23-20(26)19(24)15-7-6-10-17(22)13-15/h3-10,13,19H,11-12,14H2,1-2H3,(H,23,26)
• InChIKey: HQXNCJIRLFPMIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-(3-methyl-3-phenylbutanoyl)piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-(3-methyl-3-phenylbutanoyl)piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-(3-methyl-3-phenylbutanoyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.474429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0853615
• LogD (pH = 7.4): 3.0853612
• Log P: 3.0853617
• 摩尔折射率: 98.0147 cm^3
• 极化性: 37.833534 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.85
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4