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

• ChemBase编号: 604506
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)COC)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(c(c1)COC)OC
• InChI: InChI=1S/C22H32N2O4/c1-17-4-6-21(28-17)15-24-10-9-23(14-20(24)8-11-25)13-18-5-7-22(27-3)19(12-18)16-26-2/h4-7,12,20,25H,8-11,13-16H2,1-3H3
• InChIKey: CBNVDDSBBMWOCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48557156
• LogD (pH = 7.4): 1.2662684
• Log P: 1.8937736
• 摩尔折射率: 111.6622 cm^3
• 极化性: 43.10866 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: -1.16
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 7