1-(4-methylpiperazin-1-yl)-3-(4-{[(2-phenylethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 459074
• 分子式: C23H33N3O2
• 平均质量: 383.52702
• 单一同位素质量: 383.25727731
• SMILES: N1(CC(COc2ccc(cc2)CNCCc2ccccc2)O)CCN(CC1)C
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CNCCc1ccccc1
• InChI: InChI=1S/C23H33N3O2/c1-25-13-15-26(16-14-25)18-22(27)19-28-23-9-7-21(8-10-23)17-24-12-11-20-5-3-2-4-6-20/h2-10,22,24,27H,11-19H2,1H3
• InChIKey: KCPBURQAZAZMAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078946
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.180445
• LogD (pH = 7.4): -0.53177005
• Log P: 2.6224868
• 摩尔折射率: 115.1685 cm^3
• 极化性: 45.275093 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: 1.9
• LOG S: -1.84
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 10