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

• ChemBase编号: 723915
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: N1(CC(COc2c(ccc(c2)CN(Cc2ccc(cc2)CC)C)OC)O)CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(Cc1ccc(cc1)CC)C
• InChI: InChI=1S/C26H39N3O3/c1-5-21-6-8-22(9-7-21)17-28(3)18-23-10-11-25(31-4)26(16-23)32-20-24(30)19-29-14-12-27(2)13-15-29/h6-11,16,24,30H,5,12-15,17-20H2,1-4H3
• InChIKey: HDPHOHHHZVXYSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[5-({[(4-ethylphenyl)methyl](methyl)amino}methyl)-2-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(5-{[(4-ethylbenzyl)(methyl)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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8988794
• LogD (pH = 7.4): 1.6286563
• Log P: 3.5171924
• 摩尔折射率: 131.8136 cm^3
• 极化性: 51.46101 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: 2.76
• LOG S: -1.78
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9