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

• ChemBase编号: 518543
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(CC(COc2cc(CN(Cc3cnccc3)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(Cc1cccnc1)C)O
• InChI: InChI=1S/C23H34N4O2/c1-3-26-10-12-27(13-11-26)18-22(28)19-29-23-8-4-6-20(14-23)16-25(2)17-21-7-5-9-24-15-21/h4-9,14-15,22,28H,3,10-13,16-19H2,1-2H3
• InChIKey: BYZZDKCBVXRMRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2571275
• LogD (pH = 7.4): 0.26266292
• Log P: 1.8560091
• 摩尔折射率: 118.2999 cm^3
• 极化性: 46.276695 Å^3
• 极化表面积: 52.07 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: 1.07
• LOG S: -0.57
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 9