2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}piperazin-2-yl}ethan-1-ol

• ChemBase编号: 778959
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(CN(Cc2oc(cc2)COC)CC1)CCO)Cc1cc(c(cc1)OC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1ccc(o1)COC
• InChI: InChI=1S/C22H32N2O4/c1-17-12-18(4-7-22(17)27-3)13-24-10-9-23(14-19(24)8-11-25)15-20-5-6-21(28-20)16-26-2/h4-7,12,19,25H,8-11,13-16H2,1-3H3
• InChIKey: MTFDQHPUCPAWHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-{[5-(methoxymethyl)furan-2-yl]methyl}piperazin-2-yl}ethanol
• 别名: 2-(1-(4-methoxy-3-methylbenzyl)-4-{[5-(methoxymethyl)-2-furyl]methyl}-2-piperazinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20297025
• LogD (pH = 7.4): 1.5397738
• Log P: 2.1276348
• 摩尔折射率: 111.4312 cm^3
• 极化性: 43.109737 Å^3
• 极化表面积: 58.31 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: 6
• 质子供体: 1
• Log P: 3.15
• LOG S: -1.33
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 7