3-fluoro-5-{4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}benzonitrile

• ChemBase编号: 335815
• 分子式: C20H18FN3O2
• 平均质量: 351.3742232
• 单一同位素质量: 351.13830505
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: N#Cc1cc(F)cc(c1)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H18FN3O2/c1-14-2-4-15(5-3-14)12-23-6-7-24(13-19(23)25)20(26)17-8-16(11-22)9-18(21)10-17/h2-5,8-10H,6-7,12-13H2,1H3
• InChIKey: PIHDJSJXDLDVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-5-{4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}benzonitrile
• IUPAC传统名: 3-fluoro-5-{4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carbonyl}benzonitrile
• 别名: 3-fluoro-5-{[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 18.40421
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4547987
• LogD (pH = 7.4): 2.4547987
• Log P: 2.4547987
• 摩尔折射率: 96.2528 cm^3
• 极化性: 35.717453 Å^3
• 极化表面积: 64.41 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: 3
• 质子供体: 0
• Log P: 1.22
• LOG S: -3.07
• 极化表面积: 64.41 Å^2
• 可自由旋转的化学键: 3