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

• ChemBase编号: 407054
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)COCC)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(c(c1)COCC)OC
• InChI: InChI=1S/C20H34N2O3/c1-5-25-15-18-12-17(6-7-20(18)24-4)13-21-9-10-22(16(2)3)19(14-21)8-11-23/h6-7,12,16,19,23H,5,8-11,13-15H2,1-4H3
• InChIKey: VVCKBPSRNDEGHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-1-isopropylpiperazin-2-yl)ethanol
• 别名: 2-{4-[3-(ethoxymethyl)-4-methoxybenzyl]-1-isopropyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0605632
• LogD (pH = 7.4): 0.6084461
• Log P: 2.0396833
• 摩尔折射率: 103.425 cm^3
• 极化性: 40.414787 Å^3
• 极化表面积: 45.17 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: 3.06
• LOG S: -0.57
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 5