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

• ChemBase编号: 476073
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: N1(CC(COc2ccc(CN(C(C)C)CCOC)cc2)O)CCN(CC1)C
• Canonical SMILES: COCCN(C(C)C)Cc1ccc(cc1)OCC(CN1CCN(CC1)C)O
• InChI: InChI=1S/C21H37N3O3/c1-18(2)24(13-14-26-4)15-19-5-7-21(8-6-19)27-17-20(25)16-23-11-9-22(3)10-12-23/h5-8,18,20,25H,9-17H2,1-4H3
• InChIKey: CEXHGKOAPDEXLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078929
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.106749
• LogD (pH = 7.4): -0.7651822
• Log P: 1.7188079
• 摩尔折射率: 111.3065 cm^3
• 极化性: 43.78999 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: 1.17
• LOG S: 0.09
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9