4-[2-(cyclopent-2-en-1-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one

• ChemBase编号: 625571
• 分子式: C17H19FN2O2
• 平均质量: 302.3433632
• 单一同位素质量: 302.14305608
• SMILES: N1(C(=O)CC2C=CCC2)C(C(=O)NCC1)c1cc(F)ccc1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)CC1C=CCC1
• InChI: InChI=1S/C17H19FN2O2/c18-14-7-3-6-13(11-14)16-17(22)19-8-9-20(16)15(21)10-12-4-1-2-5-12/h1,3-4,6-7,11-12,16H,2,5,8-10H2,(H,19,22)
• InChIKey: HUJPEYSIDGIVPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(cyclopent-2-en-1-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one
• IUPAC传统名: 4-[2-(cyclopent-2-en-1-yl)acetyl]-3-(3-fluorophenyl)piperazin-2-one
• 别名: 4-(2-cyclopenten-1-ylacetyl)-3-(3-fluorophenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.363834
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7150002
• LogD (pH = 7.4): 1.7149999
• Log P: 1.7150004
• 摩尔折射率: 81.961 cm^3
• 极化性: 30.98033 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 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: -2.16
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3