1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 425246
• 分子式: C24H39N5O3
• 平均质量: 445.59816
• 单一同位素质量: 445.30529013
• SMILES: n1(c(ncc1)C)CCN(Cc1cc(c(OCC(CN2CCN(CC2)CC)O)cc1)OC)C
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN(CCn1ccnc1C)C)O
• InChI: InChI=1S/C24H39N5O3/c1-5-27-11-13-28(14-12-27)18-22(30)19-32-23-7-6-21(16-24(23)31-4)17-26(3)10-15-29-9-8-25-20(29)2/h6-9,16,22,30H,5,10-15,17-19H2,1-4H3
• InChIKey: YNDSQSMWGQDOAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-({methyl[2-(2-methylimidazol-1-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-[2-methoxy-4-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078743
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.9478364
• LogD (pH = 7.4): -0.8800498
• Log P: 1.2215288
• 摩尔折射率: 128.6886 cm^3
• 极化性: 50.022705 Å^3
• 极化表面积: 66.23 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: 8
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.15
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 10