2-[1-(2,2-dimethylpropyl)-4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperazin-2-yl]ethan-1-ol

• ChemBase编号: 594927
• 分子式: C22H38N2O3
• 平均质量: 378.54872
• 单一同位素质量: 378.28824309
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)COCC)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1ccc(c(c1)COCC)OC
• InChI: InChI=1S/C22H38N2O3/c1-6-27-16-19-13-18(7-8-21(19)26-5)14-23-10-11-24(17-22(2,3)4)20(15-23)9-12-25/h7-8,13,20,25H,6,9-12,14-17H2,1-5H3
• InChIKey: WBJWBNIKPWYDTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}piperazin-2-yl]ethanol
• 别名: 2-{1-(2,2-dimethylpropyl)-4-[3-(ethoxymethyl)-4-methoxybenzyl]-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): -0.3025843
• LogD (pH = 7.4): 1.3005313
• Log P: 2.8886044
• 摩尔折射率: 112.3999 cm^3
• 极化性: 44.101917 Å^3
• 极化表面积: 45.17 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: 4.08
• LOG S: -1.45
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7