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

• ChemBase编号: 462903
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c1(cocc1)CN(Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1)C
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(Cc1cocc1)C)O
• InChI: InChI=1S/C22H33N3O3/c1-3-24-8-10-25(11-9-24)16-21(26)18-28-22-6-4-5-19(13-22)14-23(2)15-20-7-12-27-17-20/h4-7,12-13,17,21,26H,3,8-11,14-16,18H2,1-2H3
• InChIKey: CUQNBHYKKKBYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(4-ethylpiperazin-1-yl)-3-(3-{[(3-furylmethyl)(methyl)amino]methyl}phenoxy)propan-2-ol

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): -2.8176434
• LogD (pH = 7.4): 0.684622
• Log P: 2.213927
• 摩尔折射率: 112.9702 cm^3
• 极化性: 44.026554 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: 2.48
• LOG S: -3.13
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 10