2-[4-({3-[3-(dimethylamino)propoxy]phenyl}methyl)-1-methylpiperazin-2-yl]ethan-1-ol

• ChemBase编号: 506453
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: N1(C(CN(Cc2cc(OCCCN(C)C)ccc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc(c1)OCCCN(C)C
• InChI: InChI=1S/C19H33N3O2/c1-20(2)9-5-13-24-19-7-4-6-17(14-19)15-22-11-10-21(3)18(16-22)8-12-23/h4,6-7,14,18,23H,5,8-13,15-16H2,1-3H3
• InChIKey: QJRHQDYACRFWPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9820886
• LogD (pH = 7.4): -1.7589234
• Log P: 1.11232
• 摩尔折射率: 100.8264 cm^3
• 极化性: 39.42323 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: 0.56
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8