1-(2-methoxy-5-{[methyl(2-phenylethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 613949
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: N1(CC(COc2c(ccc(c2)CN(CCc2ccccc2)C)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(CCc1ccccc1)C
• InChI: InChI=1S/C25H37N3O3/c1-26-13-15-28(16-14-26)19-23(29)20-31-25-17-22(9-10-24(25)30-3)18-27(2)12-11-21-7-5-4-6-8-21/h4-10,17,23,29H,11-16,18-20H2,1-3H3
• InChIKey: ISKLANXTLSQWOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-{[methyl(2-phenylethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-5-{[methyl(2-phenylethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(2-methoxy-5-{[methyl(2-phenylethyl)amino]methyl}phenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9789953
• LogD (pH = 7.4): 0.31441635
• Log P: 2.8478634
• 摩尔折射率: 126.9264 cm^3
• 极化性: 49.62047 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -1.5
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10