4-[1-(4-fluorophenyl)cyclopropanecarbonyl]-1-(3-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 653800
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: C1(C(=O)N2C(C(=O)N(c3cc(OC)ccc3)CC2)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)C(=O)C1(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN2O3/c1-15-20(26)25(18-4-3-5-19(14-18)28-2)13-12-24(15)21(27)22(10-11-22)16-6-8-17(23)9-7-16/h3-9,14-15H,10-13H2,1-2H3
• InChIKey: VMXCVKVHPJFHPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.313562
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0452995
• LogD (pH = 7.4): 3.0452995
• Log P: 3.0452995
• 摩尔折射率: 102.9368 cm^3
• 极化性: 39.63365 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.64
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4