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

• ChemBase编号: 743099
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: c1(c(ccc(c1)OC)CNCCc1ccncc1)OCC(CN1CCN(CC1)C)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CNCCc1ccncc1
• InChI: InChI=1S/C23H34N4O3/c1-26-11-13-27(14-12-26)17-21(28)18-30-23-15-22(29-2)4-3-20(23)16-25-10-7-19-5-8-24-9-6-19/h3-6,8-9,15,21,25,28H,7,10-14,16-18H2,1-2H3
• InChIKey: JLJQHHZTGNHKGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078905
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.6295643
• LogD (pH = 7.4): -1.2383342
• Log P: 1.2471431
• 摩尔折射率: 119.4748 cm^3
• 极化性: 46.864468 Å^3
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.45
• LOG S: -1.01
• 极化表面积: 70.09 Å^2
• 可自由旋转的化学键: 10