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

• ChemBase编号: 553818
• 分子式: C24H36N4O3
• 平均质量: 428.56764
• 单一同位素质量: 428.27874103
• SMILES: N1(CC(COc2c(ccc(c2)CN(Cc2ccncc2)CC)OC)O)CCN(CC1)C
• Canonical SMILES: CCN(Cc1ccncc1)Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC
• InChI: InChI=1S/C24H36N4O3/c1-4-27(16-20-7-9-25-10-8-20)17-21-5-6-23(30-3)24(15-21)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: SIILEJXBKDUCJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078742
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.4825258
• LogD (pH = 7.4): 0.06458608
• Log P: 1.6983379
• 摩尔折射率: 124.7631 cm^3
• 极化性: 48.784355 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: 0.77
• LOG S: -0.67
• 极化表面积: 61.3 Å^2
• 可自由旋转的化学键: 9