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

• ChemBase编号: 398630
• 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)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(c(c1)COCC)OC
• InChI: InChI=1S/C22H38N2O3/c1-5-27-17-20-14-19(6-7-22(20)26-4)15-23-11-12-24(10-8-18(2)3)21(16-23)9-13-25/h6-7,14,18,21,25H,5,8-13,15-17H2,1-4H3
• InChIKey: LEOSRNVVVWZYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[3-(ethoxymethyl)-4-methoxybenzyl]-1-(3-methylbutyl)-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): -0.39282286
• LogD (pH = 7.4): 1.1248438
• Log P: 2.8772185
• 摩尔折射率: 112.6798 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: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -1.44
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7