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

• ChemBase编号: 435594
• 分子式: C26H39N3O3
• 平均质量: 441.60616
• 单一同位素质量: 441.29914212
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2c(C)cccc2)OC)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCCc1ccccc1C)O
• InChI: InChI=1S/C26H39N3O3/c1-4-28-13-15-29(16-14-28)19-24(30)20-32-25-10-9-22(17-26(25)31-3)18-27-12-11-23-8-6-5-7-21(23)2/h5-10,17,24,27,30H,4,11-16,18-20H2,1-3H3
• InChIKey: CJXIMHLMYRFRQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078758
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5825768
• LogD (pH = 7.4): 0.17189632
• Log P: 3.3350449
• 摩尔折射率: 131.4215 cm^3
• 极化性: 51.38617 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: 2.62
• LOG S: -2.46
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 10