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

• ChemBase编号: 425633
• 分子式: C20H18FN3O3
• 平均质量: 367.3736232
• 单一同位素质量: 367.13321967
• SMILES: N1(C(=O)c2cc(C#N)cc(c2)F)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cc(F)cc(c1)C#N
• InChI: InChI=1S/C20H18FN3O3/c1-27-18-4-2-14(3-5-18)12-23-6-7-24(13-19(23)25)20(26)16-8-15(11-22)9-17(21)10-16/h2-5,8-10H,6-7,12-13H2,1H3
• InChIKey: SVFRLZGAGCNLBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.40421
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7837061
• LogD (pH = 7.4): 1.7837061
• Log P: 1.7837061
• 摩尔折射率: 97.6748 cm^3
• 极化性: 36.500496 Å^3
• 极化表面积: 73.64 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: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.72
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4