3-(piperidin-4-ylmethyl)-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea

• ChemBase编号: 865912
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: C(=O)(Nc1ccc(/C=C/c2ncccc2)cc1)NCC1CCNCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)/C=C/c1ccccn1)NCC1CCNCC1
• InChI: InChI=1S/C20H24N4O/c25-20(23-15-17-10-13-21-14-11-17)24-19-8-5-16(6-9-19)4-7-18-3-1-2-12-22-18/h1-9,12,17,21H,10-11,13-15H2,(H2,23,24,25)/b7-4+
• InChIKey: JJOSDKCDXOAUSC-QPJJXVBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidin-4-ylmethyl)-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• IUPAC传统名: 3-(piperidin-4-ylmethyl)-1-{4-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}urea
• 别名: N-(piperidin-4-ylmethyl)-N'-{4-[(E)-2-pyridin-2-ylvinyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.644589
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.71799606
• LogD (pH = 7.4): 0.006878592
• Log P: 2.5612755
• 摩尔折射率: 102.3196 cm^3
• 极化性: 38.645164 Å^3
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.84
• LOG S: -4.08
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 5