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

• ChemBase编号: 344782
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: C(=O)(Nc1ccc(/C=C/c2ncccc2)cc1)NCCN1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)CCNC(=O)Nc1ccc(cc1)/C=C/c1ccccn1
• InChI: InChI=1S/C21H26N4O2/c26-20-10-14-25(15-11-20)16-13-23-21(27)24-19-8-5-17(6-9-19)4-7-18-3-1-2-12-22-18/h1-9,12,20,26H,10-11,13-16H2,(H2,23,24,27)/b7-4+
• InChIKey: ASRSJTKGFJRVIB-QPJJXVBHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.625538
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5655128
• LogD (pH = 7.4): 1.227906
• Log P: 1.7936206
• 摩尔折射率: 109.0886 cm^3
• 极化性: 41.094887 Å^3
• 极化表面积: 77.49 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: 4
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.52
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 6