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

• ChemBase编号: 648718
• 分子式: C23H37N5O3
• 平均质量: 431.57158
• 单一同位素质量: 431.28964007
• SMILES: c1(n(ccn1)CC)CN(Cc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(Cc1nccn1CC)C
• InChI: InChI=1S/C23H37N5O3/c1-5-28-9-8-24-23(28)17-26(3)15-19-6-7-21(30-4)14-22(19)31-18-20(29)16-27-12-10-25(2)11-13-27/h6-9,14,20,29H,5,10-13,15-18H2,1-4H3
• InChIKey: YISMWHZZFSYXIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.254982
• LogD (pH = 7.4): 0.25494313
• Log P: 1.0943828
• 摩尔折射率: 124.0985 cm^3
• 极化性: 48.25487 Å^3
• 极化表面积: 66.23 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: 8
• 质子供体: 1
• Log P: 0.46
• LOG S: -0.44
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 9