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

• ChemBase编号: 848644
• 分子式: C23H37N5O2
• 平均质量: 415.57218
• 单一同位素质量: 415.29472545
• SMILES: c1(n(ccn1)CC)CN(Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1)C
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(Cc1nccn1CC)C)O
• InChI: InChI=1S/C23H37N5O2/c1-4-26-11-13-27(14-12-26)17-21(29)19-30-22-8-6-7-20(15-22)16-25(3)18-23-24-9-10-28(23)5-2/h6-10,15,21,29H,4-5,11-14,16-19H2,1-3H3
• InChIKey: YSTNWFXCKMTFFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078924
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.258692
• LogD (pH = 7.4): 0.5543357
• Log P: 1.608862
• 摩尔折射率: 122.3839 cm^3
• 极化性: 47.58285 Å^3
• 极化表面积: 57.0 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: 7
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 9