4-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-oxopiperazin-1-yl)benzonitrile

• ChemBase编号: 434169
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: N1(C(=O)CN(Cc2cnc(N(C)C)cc2)CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H21N5O/c1-22(2)18-8-5-16(12-21-18)13-23-9-10-24(19(25)14-23)17-6-3-15(11-20)4-7-17/h3-8,12H,9-10,13-14H2,1-2H3
• InChIKey: WECSGMUMPHPKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• IUPAC传统名: 4-(4-{[6-(dimethylamino)pyridin-3-yl]methyl}-2-oxopiperazin-1-yl)benzonitrile
• 别名: 4-(4-{[6-(dimethylamino)-3-pyridinyl]methyl}-2-oxo-1-piperazinyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 17.53092
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4499145
• LogD (pH = 7.4): 1.8526694
• Log P: 1.8603941
• 摩尔折射率: 98.4163 cm^3
• 极化性: 36.87273 Å^3
• 极化表面积: 63.47 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: 1.7
• LOG S: -3.36
• 极化表面积: 63.47 Å^2
• 可自由旋转的化学键: 4