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

• ChemBase编号: 577314
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(CN(Cc2oc(cc2)COC)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(o1)COC
• InChI: InChI=1S/C21H30N2O4/c1-25-16-21-7-6-20(27-21)15-22-9-10-23(18(14-22)8-11-24)13-17-4-3-5-19(12-17)26-2/h3-7,12,18,24H,8-11,13-16H2,1-2H3
• InChIKey: YRUQVUXCETYVBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-(methoxymethyl)furan-2-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-(methoxymethyl)furan-2-yl]methyl}-1-[(3-methoxyphenyl)methyl]piperazin-2-yl)ethanol
• 别名: 2-(1-(3-methoxybenzyl)-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): -0.6310878
• LogD (pH = 7.4): 1.0920917
• Log P: 1.6142133
• 摩尔折射率: 106.39 cm^3
• 极化性: 41.344894 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: 2.65
• LOG S: -0.67
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 7