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

• ChemBase编号: 615154
• 分子式: C23H25FN2O2
• 平均质量: 380.4552032
• 单一同位素质量: 380.19000627
• SMILES: C1(C(=O)N2C(C(=O)N(Cc3cc(ccc3)C)CC2)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1)C(=O)N1CCN(C(=O)C1C)Cc1cccc(c1)C
• InChI: InChI=1S/C23H25FN2O2/c1-16-4-3-5-18(14-16)15-25-12-13-26(17(2)21(25)27)22(28)23(10-11-23)19-6-8-20(24)9-7-19/h3-9,14,17H,10-13,15H2,1-2H3
• InChIKey: LTZQYOQYHCNFMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7829068
• LogD (pH = 7.4): 3.7829068
• Log P: 3.7829068
• 摩尔折射率: 106.3498 cm^3
• 极化性: 40.71107 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.46
• LOG S: -4.93
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4