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

• ChemBase编号: 852668
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: N1(CC(COc2cc(CNCC(OC)(C)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCC(OC)(C)C)O
• InChI: InChI=1S/C21H37N3O3/c1-5-23-9-11-24(12-10-23)15-19(25)16-27-20-8-6-7-18(13-20)14-22-17-21(2,3)26-4/h6-8,13,19,22,25H,5,9-12,14-17H2,1-4H3
• InChIKey: XNUGHTUQDQOGIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2591944
• LogD (pH = 7.4): -1.2150552
• Log P: 1.6163367
• 摩尔折射率: 110.65 cm^3
• 极化性: 43.79006 Å^3
• 极化表面积: 57.2 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: 2
• Log P: 1.07
• LOG S: -1.06
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 9