2-[4-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-(2,2-dimethylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 362230
• 分子式: C22H39N3O2
• 平均质量: 377.56396
• 单一同位素质量: 377.3042275
• SMILES: N1(C(CN(Cc2cc(OCCN(C)C)ccc2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cccc(c1)OCCN(C)C
• InChI: InChI=1S/C22H39N3O2/c1-22(2,3)18-25-11-10-24(17-20(25)9-13-26)16-19-7-6-8-21(15-19)27-14-12-23(4)5/h6-8,15,20,26H,9-14,16-18H2,1-5H3
• InChIKey: DVRMFYKLSVJFKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-(2,2-dimethylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-1-(2,2-dimethylpropyl)piperazin-2-yl]ethanol
• 别名: 2-[4-{3-[2-(dimethylamino)ethoxy]benzyl}-1-(2,2-dimethylpropyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5809987
• LogD (pH = 7.4): -0.2898558
• Log P: 2.6746643
• 摩尔折射率: 114.1033 cm^3
• 极化性: 44.957706 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: 3.87
• LOG S: -0.66
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9