1-(4-ethylpiperazin-1-yl)-3-[3-({methyl[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 673855
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(oc(cc1)C)CN(Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1)C
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(Cc1ccc(o1)C)C)O
• InChI: InChI=1S/C23H35N3O3/c1-4-25-10-12-26(13-11-25)16-21(27)18-28-22-7-5-6-20(14-22)15-24(3)17-23-9-8-19(2)29-23/h5-9,14,21,27H,4,10-13,15-18H2,1-3H3
• InChIKey: XUQGBLOZXXSHBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.779671
• LogD (pH = 7.4): 0.73924553
• Log P: 2.3334894
• 摩尔折射率: 117.9974 cm^3
• 极化性: 45.79364 Å^3
• 极化表面积: 52.32 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: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -1.17
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 9