1-(4-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-methoxyphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 316705
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(CC(COc2c(cc(CN(CC(=C)C)CC)cc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN(Cc1ccc(c(c1)OC)OCC(CN1CCN(CC1)CC)O)CC(=C)C
• InChI: InChI=1S/C23H39N3O3/c1-6-24-10-12-26(13-11-24)17-21(27)18-29-22-9-8-20(14-23(22)28-5)16-25(7-2)15-19(3)4/h8-9,14,21,27H,3,6-7,10-13,15-18H2,1-2,4-5H3
• InChIKey: CIRFEPWRPJULKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-methoxyphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-methoxyphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-(4-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}-2-methoxyphenoxy)-3-(4-ethyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078744
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2808814
• LogD (pH = 7.4): 0.17151813
• Log P: 2.5229561
• 摩尔折射率: 120.5007 cm^3
• 极化性: 47.22296 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -0.55
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9