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

• ChemBase编号: 588135
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)CN(CC(=C)C)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(CC(=C)C)C
• InChI: InChI=1S/C21H35N3O3/c1-17(2)13-23(4)14-18-6-7-20(26-5)12-21(18)27-16-19(25)15-24-10-8-22(3)9-11-24/h6-7,12,19,25H,1,8-11,13-16H2,2-5H3
• InChIKey: KETOJLKCHPAXFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-2-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(5-methoxy-2-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(5-methoxy-2-{[methyl(2-methyl-2-propen-1-yl)amino]methyl}phenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.168185
• LogD (pH = 7.4): 0.35980108
• Log P: 1.8093404
• 摩尔折射率: 111.0035 cm^3
• 极化性: 43.533966 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: 0.29
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 9