3-methyl-3-[2-(2-oxopiperidin-1-yl)ethyl]-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea

• ChemBase编号: 653649
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(Nc1cc(/C=C/c2ncccc2)ccc1)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: O=C(N(CCN1CCCCC1=O)C)Nc1cccc(c1)/C=C/c1ccccn1
• InChI: InChI=1S/C22H26N4O2/c1-25(15-16-26-14-5-3-10-21(26)27)22(28)24-20-9-6-7-18(17-20)11-12-19-8-2-4-13-23-19/h2,4,6-9,11-13,17H,3,5,10,14-16H2,1H3,(H,24,28)/b12-11+
• InChIKey: QOSRPUDOSNUYFQ-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-[2-(2-oxopiperidin-1-yl)ethyl]-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• IUPAC传统名: 3-methyl-3-[2-(2-oxopiperidin-1-yl)ethyl]-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• 别名: N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-N'-{3-[(E)-2-pyridin-2-ylvinyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.324831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5397708
• LogD (pH = 7.4): 2.596919
• Log P: 2.597703
• 摩尔折射率: 112.0285 cm^3
• 极化性: 41.99745 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.09
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6