1-{2-[({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)amino]ethyl}imidazolidin-2-one

• ChemBase编号: 387594
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: C1(=O)N(CCN1)CCNCc1ccc(OCC(CN2CCCCC2)O)cc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CNCCN1CCNC1=O
• InChI: InChI=1S/C20H32N4O3/c25-18(15-23-10-2-1-3-11-23)16-27-19-6-4-17(5-7-19)14-21-8-12-24-13-9-22-20(24)26/h4-7,18,21,25H,1-3,8-16H2,(H,22,26)
• InChIKey: ILZVJYCGOYSWCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)amino]ethyl}imidazolidin-2-one
• IUPAC传统名: 1-{2-[({4-[2-hydroxy-3-(piperidin-1-yl)propoxy]phenyl}methyl)amino]ethyl}imidazolidin-2-one
• 别名: 1-[2-({4-[2-hydroxy-3-(1-piperidinyl)propoxy]benzyl}amino)ethyl]-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 13.748744
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.5318255
• LogD (pH = 7.4): -2.350474
• Log P: 0.57674354
• 摩尔折射率: 105.7875 cm^3
• 极化性: 41.3456 Å^3
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.35
• LOG S: -2.47
• 极化表面积: 77.07 Å^2
• 可自由旋转的化学键: 10