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

• ChemBase编号: 576255
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: N1(CC(COc2c(ccc(c2)CN(Cc2ncccc2)C)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(Cc1ccccn1)C
• InChI: InChI=1S/C23H34N4O3/c1-25-10-12-27(13-11-25)17-21(28)18-30-23-14-19(7-8-22(23)29-3)15-26(2)16-20-6-4-5-9-24-20/h4-9,14,21,28H,10-13,15-18H2,1-3H3
• InChIKey: KNPWXGFGVNLJMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078741
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5886722
• LogD (pH = 7.4): 0.5054461
• Log P: 1.4230018
• 摩尔折射率: 119.4923 cm^3
• 极化性: 46.94241 Å^3
• 极化表面积: 61.3 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: 7
• 质子供体: 1
• Log P: 0.24
• LOG S: -0.49
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9