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

• ChemBase编号: 540565
• 分子式: C19H16FN3O3
• 平均质量: 353.3470432
• 单一同位素质量: 353.11756961
• SMILES: N1(C(=O)CN(C(=O)c2cc(C#N)cc(c2)F)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1cc(F)cc(c1)C#N
• InChI: InChI=1S/C19H16FN3O3/c1-26-17-4-2-3-16(10-17)23-6-5-22(12-18(23)24)19(25)14-7-13(11-21)8-15(20)9-14/h2-4,7-10H,5-6,12H2,1H3
• InChIKey: YOJMHQBICPFSQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.286885
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7171915
• LogD (pH = 7.4): 1.7171913
• Log P: 1.7171915
• 摩尔折射率: 92.8398 cm^3
• 极化性: 34.66096 Å^3
• 极化表面积: 73.64 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: 4
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.78
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 3