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

• ChemBase编号: 767536
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2cnccc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCCc1cccnc1)O
• InChI: InChI=1S/C24H36N4O3/c1-3-27-11-13-28(14-12-27)18-22(29)19-31-23-7-6-21(15-24(23)30-2)17-26-10-8-20-5-4-9-25-16-20/h4-7,9,15-16,22,26,29H,3,8,10-14,17-19H2,1-2H3
• InChIKey: DJTLUMCXBDFUKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0787525
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.296297
• LogD (pH = 7.4): -1.4017646
• Log P: 1.6039511
• 摩尔折射率: 124.2234 cm^3
• 极化性: 48.710094 Å^3
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.48
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 10