1-{5-[(diethylamino)methyl]-2-methoxyphenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 396052
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: N1(CC(COc2c(ccc(c2)CN(CC)CC)OC)O)CCN(CC1)C
• Canonical SMILES: CCN(Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC)CC
• InChI: InChI=1S/C20H35N3O3/c1-5-22(6-2)14-17-7-8-19(25-4)20(13-17)26-16-18(24)15-23-11-9-21(3)10-12-23/h7-8,13,18,24H,5-6,9-12,14-16H2,1-4H3
• InChIKey: HSDXROGTTLNBFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.03
• LOG S: -0.13
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): -4.2764482
• LogD (pH = 7.4): -0.98035216
• Log P: 1.5483451
• 摩尔折射率: 107.056 cm^3
• 极化性: 41.93169 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.078746
• 质子受体: 6
• 质子供体: 1