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

• ChemBase编号: 343764
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1([nH]ncc1)CN(Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1)C
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(Cc1ccn[nH]1)C)O
• InChI: InChI=1S/C21H33N5O2/c1-3-25-9-11-26(12-10-25)16-20(27)17-28-21-6-4-5-18(13-21)14-24(2)15-19-7-8-22-23-19/h4-8,13,20,27H,3,9-12,14-17H2,1-2H3,(H,22,23)
• InChIKey: HDVNIWVBIMMTJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.963692
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.2310789
• LogD (pH = 7.4): 0.07452265
• Log P: 1.2978667
• 摩尔折射率: 114.0217 cm^3
• 极化性: 43.971497 Å^3
• 极化表面积: 67.86 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: 2
• Log P: 0.66
• LOG S: -0.68
• 极化表面积: 67.86 Å^2
• 可自由旋转的化学键: 9