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

• ChemBase编号: 560501
• 分子式: C21H37N3O3
• 平均质量: 379.53678
• 单一同位素质量: 379.28349206
• SMILES: N1(CC(COc2cc(CNCCOC(C)C)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCOC(C)C)O
• InChI: InChI=1S/C21H37N3O3/c1-4-23-9-11-24(12-10-23)16-20(25)17-27-21-7-5-6-19(14-21)15-22-8-13-26-18(2)3/h5-7,14,18,20,22,25H,4,8-13,15-17H2,1-3H3
• InChIKey: RJEWYEFUFNNPMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078928
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0825424
• LogD (pH = 7.4): -0.82598245
• Log P: 1.692568
• 摩尔折射率: 110.7604 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: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.2
• LOG S: -1.14
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10