1-(4-ethylpiperazin-1-yl)-3-(3-{[methyl(2-methylpropyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 650744
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: N1(CC(COc2cc(CN(CC(C)C)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(CC(C)C)C)O
• InChI: InChI=1S/C21H37N3O2/c1-5-23-9-11-24(12-10-23)16-20(25)17-26-21-8-6-7-19(13-21)15-22(4)14-18(2)3/h6-8,13,18,20,25H,5,9-12,14-17H2,1-4H3
• InChIKey: XWLKMPFMAVYJDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5391743
• LogD (pH = 7.4): -0.485761
• Log P: 2.5935116
• 摩尔折射率: 109.5884 cm^3
• 极化性: 43.11262 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -0.85
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8