1-[5-methoxy-2-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 718008
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: c1(c(ccc(c1)OC)CNCCOc1cnccc1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCOc1cccnc1
• InChI: InChI=1S/C23H34N4O4/c1-26-9-11-27(12-10-26)17-20(28)18-31-23-14-21(29-2)6-5-19(23)15-25-8-13-30-22-4-3-7-24-16-22/h3-7,14,16,20,25,28H,8-13,15,17-18H2,1-2H3
• InChIKey: IZUVLMWFOUVMSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methoxy-2-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-methoxy-2-({[2-(pyridin-3-yloxy)ethyl]amino}methyl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-[5-methoxy-2-({[2-(3-pyridinyloxy)ethyl]amino}methyl)phenoxy]-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078902
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.582212
• LogD (pH = 7.4): -1.0833069
• Log P: 0.87805843
• 摩尔折射率: 120.6594 cm^3
• 极化性: 47.62029 Å^3
• 极化表面积: 79.32 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: 8
• 质子供体: 2
• Log P: 0.82
• LOG S: -0.7
• 极化表面积: 79.32 Å^2
• 可自由旋转的化学键: 11