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

• ChemBase编号: 581837
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN(Cc1ccncc1)CC
• Canonical SMILES: CCN(Cc1ccc(cc1OCC(CN1CCN(CC1)C)O)OC)Cc1ccncc1
• InChI: InChI=1S/C24H36N4O3/c1-4-27(16-20-7-9-25-10-8-20)17-21-5-6-23(30-3)15-24(21)31-19-22(29)18-28-13-11-26(2)12-14-28/h5-10,15,22,29H,4,11-14,16-19H2,1-3H3
• InChIKey: LTCRPAZZWBASSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0278063
• LogD (pH = 7.4): 0.44062573
• Log P: 1.6983379
• 摩尔折射率: 124.7631 cm^3
• 极化性: 48.78303 Å^3
• 极化表面积: 61.3 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: 1
• Log P: 1.12
• LOG S: 0.08
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9