1-[3-(benzyloxy)phenyl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]urea

• ChemBase编号: 518938
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(Nc1cc(OCc2ccccc2)ccc1)NC1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCC(CC1)NC(=O)Nc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c25-14-13-24-11-9-18(10-12-24)22-21(26)23-19-7-4-8-20(15-19)27-16-17-5-2-1-3-6-17/h1-8,15,18,25H,9-14,16H2,(H2,22,23,26)
• InChIKey: SWZAXVFBKOQSKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(benzyloxy)phenyl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]urea
• IUPAC传统名: 1-[3-(benzyloxy)phenyl]-3-[1-(2-hydroxyethyl)piperidin-4-yl]urea
• 别名: N-[3-(benzyloxy)phenyl]-N'-[1-(2-hydroxyethyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 13.133453
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.7679587
• LogD (pH = 7.4): 0.9992429
• Log P: 2.0045927
• 摩尔折射率: 107.3136 cm^3
• 极化性: 40.916157 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.31
• LOG S: -4.72
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 7