2-(dimethylamino)-1-{4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}ethan-1-one

• ChemBase编号: 598481
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(C(=O)CN(C)C)CC(N(Cc2c(OCC)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1OCC)C(=O)CN(C)C
• InChI: InChI=1S/C19H31N3O3/c1-4-25-18-8-6-5-7-16(18)13-21-10-11-22(14-17(21)9-12-23)19(24)15-20(2)3/h5-8,17,23H,4,9-15H2,1-3H3
• InChIKey: WLNOSRLQVWHIJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}ethanone
• 别名: 2-[4-(N,N-dimethylglycyl)-1-(2-ethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3940349
• LogD (pH = 7.4): 0.105007425
• Log P: 0.5089165
• 摩尔折射率: 100.3907 cm^3
• 极化性: 39.092995 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.66
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 8