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

• ChemBase编号: 720731
• 分子式: C25H37N3O3
• 平均质量: 427.57958
• 单一同位素质量: 427.28349206
• SMILES: c1(c(ccc(c1)OC)CNCCCc1ccccc1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCCc1ccccc1
• InChI: InChI=1S/C25H37N3O3/c1-27-13-15-28(16-14-27)19-23(29)20-31-25-17-24(30-2)11-10-22(25)18-26-12-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-11,17,23,26,29H,6,9,12-16,18-20H2,1-2H3
• InChIKey: BIJOSBGKKNWQFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.79804
• LogD (pH = 7.4): 0.25249052
• Log P: 2.9093843
• 摩尔折射率: 126.2327 cm^3
• 极化性: 49.619938 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.02
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 11