2-(4-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 745957
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: N1(C(CN(Cc2cc(c(OCc3ccccc3)cc2)OC)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(c(c1)OC)OCc1ccccc1
• InChI: InChI=1S/C22H30N2O3/c1-23-11-12-24(16-20(23)10-13-25)15-19-8-9-21(22(14-19)26-2)27-17-18-6-4-3-5-7-18/h3-9,14,20,25H,10-13,15-17H2,1-2H3
• InChIKey: NBAYFJMXNMKUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-{4-[4-(benzyloxy)-3-methoxybenzyl]-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): -0.1176139
• LogD (pH = 7.4): 1.6544774
• Log P: 2.6005175
• 摩尔折射率: 109.0177 cm^3
• 极化性: 42.636497 Å^3
• 极化表面积: 45.17 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: 3.42
• LOG S: -1.35
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7