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

• ChemBase编号: 435772
• 分子式: C24H34ClN3O3
• 平均质量: 447.99806
• 单一同位素质量: 447.22886964
• SMILES: c1(c(ccc(c1)OC)CNCCc1c(Cl)cccc1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCc1ccccc1Cl
• InChI: InChI=1S/C24H34ClN3O3/c1-27-11-13-28(14-12-27)17-21(29)18-31-24-15-22(30-2)8-7-20(24)16-26-10-9-19-5-3-4-6-23(19)25/h3-8,15,21,26,29H,9-14,16-18H2,1-2H3
• InChIKey: IEJJKCCEXBMTAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078905
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5858014
• LogD (pH = 7.4): 0.59487647
• Log P: 3.0688603
• 摩尔折射率: 126.4365 cm^3
• 极化性: 49.6245 Å^3
• 极化表面积: 57.2 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: 2
• Log P: 2.66
• LOG S: -1.94
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10