3-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(3-hydroxypiperidin-3-yl)methyl]urea

• ChemBase编号: 551884
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)NCC2(O)CNCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1nc2c([nH]1)cccc2)NCC1(O)CCCNC1
• InChI: InChI=1S/C20H23N5O2/c26-19(22-13-20(27)10-3-11-21-12-20)23-15-8-6-14(7-9-15)18-24-16-4-1-2-5-17(16)25-18/h1-2,4-9,21,27H,3,10-13H2,(H,24,25)(H2,22,23,26)
• InChIKey: YPMJINAYIVNLLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(3-hydroxypiperidin-3-yl)methyl]urea
• IUPAC传统名: 3-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-1-[(3-hydroxypiperidin-3-yl)methyl]urea
• 别名: N-[4-(1H-benzimidazol-2-yl)phenyl]-N'-[(3-hydroxypiperidin-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.513678
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): -1.5975766
• LogD (pH = 7.4): -0.43864533
• Log P: 1.6268166
• 摩尔折射率: 114.624 cm^3
• 极化性: 41.557095 Å^3
• 极化表面积: 102.07 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: 5
• Log P: 1.96
• LOG S: -3.54
• 极化表面积: 102.07 Å^2
• 可自由旋转的化学键: 4