1-(3-chlorophenyl)-4-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-2-one

• ChemBase编号: 682366
• 分子式: C20H18ClFN2O2
• 平均质量: 372.8205232
• 单一同位素质量: 372.10408373
• SMILES: C1(C(=O)N2CC(=O)N(c3cc(Cl)ccc3)CC2)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C20H18ClFN2O2/c21-15-2-1-3-17(12-15)24-11-10-23(13-18(24)25)19(26)20(8-9-20)14-4-6-16(22)7-5-14/h1-7,12H,8-11,13H2
• InChIKey: YZBPRHLZIDNBBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-4-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-2-one
• IUPAC传统名: 1-(3-chlorophenyl)-4-[1-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-2-one
• 别名: 1-(3-chlorophenyl)-4-{[1-(4-fluorophenyl)cyclopropyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.298633
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2382512
• LogD (pH = 7.4): 3.2382512
• Log P: 3.2382512
• 摩尔折射率: 96.7845 cm^3
• 极化性: 37.165863 Å^3
• 极化表面积: 40.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.71
• 极化表面积: 40.62 Å^2