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

• ChemBase编号: 841223
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: N1(C(=O)c2ccc(C#N)cc2)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C20H19N3O3/c1-26-18-8-4-16(5-9-18)13-22-10-11-23(14-19(22)24)20(25)17-6-2-15(12-21)3-7-17/h2-9H,10-11,13-14H2,1H3
• InChIKey: JIUZPCGJIPTMAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carbonyl}benzonitrile
• IUPAC传统名: 4-{4-[(4-methoxyphenyl)methyl]-3-oxopiperazine-1-carbonyl}benzonitrile
• 别名: 4-{[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): 1.6410041
• LogD (pH = 7.4): 1.6410042
• Log P: 1.6410042
• 摩尔折射率: 97.4584 cm^3
• 极化性: 36.79465 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: 0.7
• LOG S: -2.61
• 极化表面积: 73.64 Å^2
• 可自由旋转的化学键: 4