1-{3-[(benzylamino)methyl]phenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 488958
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(CC(COc2cc(CNCc3ccccc3)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCc1ccccc1)O
• InChI: InChI=1S/C23H33N3O2/c1-2-25-11-13-26(14-12-25)18-22(27)19-28-23-10-6-9-21(15-23)17-24-16-20-7-4-3-5-8-20/h3-10,15,22,24,27H,2,11-14,16-19H2,1H3
• InChIKey: JHOXFASPJMFNOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(benzylamino)methyl]phenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-{3-[(benzylamino)methyl]phenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-{3-[(benzylamino)methyl]phenoxy}-3-(4-ethyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078928
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0928495
• LogD (pH = 7.4): 0.15124299
• Log P: 2.6906335
• 摩尔折射率: 115.1621 cm^3
• 极化性: 45.351482 Å^3
• 极化表面积: 47.97 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: 2
• Log P: 1.49
• LOG S: -1.8
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 9