4-{2-oxo-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 707851
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(C(=O)c2oc(cc2)CN2CCCC2)CC(=O)N(CC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(o1)CN1CCCC1
• InChI: InChI=1S/C21H22N4O3/c22-13-16-3-5-17(6-4-16)25-12-11-24(15-20(25)26)21(27)19-8-7-18(28-19)14-23-9-1-2-10-23/h3-8H,1-2,9-12,14-15H2
• InChIKey: NYLAGOMAQBEXPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-oxo-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{2-oxo-4-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-1-yl}benzonitrile
• 别名: 4-{2-oxo-4-[5-(1-pyrrolidinylmethyl)-2-furoyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.287573
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3089389
• LogD (pH = 7.4): 0.44077888
• Log P: 1.0596027
• 摩尔折射率: 104.5123 cm^3
• 极化性: 39.3155 Å^3
• 极化表面积: 80.79 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: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -3.07
• 极化表面积: 80.79 Å^2
• 可自由旋转的化学键: 4