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

• ChemBase编号: 420910
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(n(ccn1)C)CN(Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1)C
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(Cc1nccn1C)C)O
• InChI: InChI=1S/C22H35N5O2/c1-4-26-10-12-27(13-11-26)16-20(28)18-29-21-7-5-6-19(14-21)15-24(2)17-22-23-8-9-25(22)3/h5-9,14,20,28H,4,10-13,15-18H2,1-3H3
• InChIKey: HEFPHMUOILSOGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[(1-methylimidazol-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-[3-({methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)phenoxy]-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): -2.6187625
• LogD (pH = 7.4): 0.1959961
• Log P: 1.2520541
• 摩尔折射率: 117.6353 cm^3
• 极化性: 45.73992 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.41
• LOG S: -0.68
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 9