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

• ChemBase编号: 429605
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(CC(COc2cc(CNCCCOc3cnccc3)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCCOc1cccnc1)O
• InChI: InChI=1S/C24H36N4O3/c1-2-27-11-13-28(14-12-27)19-22(29)20-31-23-7-3-6-21(16-23)17-25-10-5-15-30-24-8-4-9-26-18-24/h3-4,6-9,16,18,22,25,29H,2,5,10-15,17,19-20H2,1H3
• InChIKey: PJJADSSMBNXNTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078933
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.5129666
• LogD (pH = 7.4): -1.4694853
• Log P: 1.4524974
• 摩尔折射率: 123.8102 cm^3
• 极化性: 48.7891 Å^3
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.69
• LOG S: -1.51
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 12