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

• ChemBase编号: 363663
• 分子式: C22H37N3O3
• 平均质量: 391.54748
• 单一同位素质量: 391.28349206
• SMILES: N1(CC(COc2c(ccc(c2)CN(CC(=C)C)CC)OC)O)CCN(CC1)C
• Canonical SMILES: CCN(Cc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)OC)CC(=C)C
• InChI: InChI=1S/C22H37N3O3/c1-6-24(14-18(2)3)15-19-7-8-21(27-5)22(13-19)28-17-20(26)16-25-11-9-23(4)10-12-25/h7-8,13,20,26H,2,6,9-12,14-17H2,1,3-5H3
• InChIKey: QCPHFZJUNQTENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-2-methoxyphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(5-{[ethyl(2-methyl-2-propen-1-yl)amino]methyl}-2-methoxyphenoxy)-3-(4-methyl-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): -3.4720502
• LogD (pH = 7.4): -0.01916204
• Log P: 2.1661482
• 摩尔折射率: 115.7521 cm^3
• 极化性: 45.379005 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -0.29
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9