3-[(1S)-2-hydroxy-1-phenylethyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 450479
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N[C@@H](c1ccccc1)CO)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)Nc1ccc(cc1)OC1CCN(CC1)C
• InChI: InChI=1S/C21H27N3O3/c1-24-13-11-19(12-14-24)27-18-9-7-17(8-10-18)22-21(26)23-20(15-25)16-5-3-2-4-6-16/h2-10,19-20,25H,11-15H2,1H3,(H2,22,23,26)/t20-/m1/s1
• InChIKey: AJXPYSNYSAPZCE-HXUWFJFHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S)-2-hydroxy-1-phenylethyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 3-[(1S)-2-hydroxy-1-phenylethyl]-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-[(1S)-2-hydroxy-1-phenylethyl]-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 14.065398
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.87427074
• LogD (pH = 7.4): 0.86144084
• Log P: 2.0643597
• 摩尔折射率: 106.9838 cm^3
• 极化性: 40.916344 Å^3
• 极化表面积: 73.83 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: 2.4
• LOG S: -3.94
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 6