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

• ChemBase编号: 756298
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: N1(C(=O)CN(C(=O)c2cc(C#N)ccc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C19H17N3O3/c1-25-17-7-3-6-16(11-17)22-9-8-21(13-18(22)23)19(24)15-5-2-4-14(10-15)12-20/h2-7,10-11H,8-9,13H2,1H3
• InChIKey: ZGFOVDXRMUQBOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.286886
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5744895
• LogD (pH = 7.4): 1.5744895
• Log P: 1.5744895
• 摩尔折射率: 92.6234 cm^3
• 极化性: 34.9475 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: 0.85
• LOG S: -2.64
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 3