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

• ChemBase编号: 705892
• 分子式: C22H39N3O2
• 平均质量: 377.56396
• 单一同位素质量: 377.3042275
• SMILES: N1(C(CN(Cc2ccc(cc2)OCCN(C)C)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(cc1)OCCN(C)C
• InChI: InChI=1S/C22H39N3O2/c1-19(2)9-11-25-13-12-24(18-21(25)10-15-26)17-20-5-7-22(8-6-20)27-16-14-23(3)4/h5-8,19,21,26H,9-18H2,1-4H3
• InChIKey: PLSRKBGRMUBIBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217615
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6869342
• LogD (pH = 7.4): -0.49822986
• Log P: 2.6632783
• 摩尔折射率: 114.3832 cm^3
• 极化性: 44.957672 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -0.21
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9