2-{1-[(5-methylfuran-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 348244
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: N1(C(CN(Cc2c(cc(c(c2)OC)OC)OC)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C22H32N2O5/c1-16-5-6-19(29-16)15-24-9-8-23(14-18(24)7-10-25)13-17-11-21(27-3)22(28-4)12-20(17)26-2/h5-6,11-12,18,25H,7-10,13-15H2,1-4H3
• InChIKey: DTLBIAJGKWMVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-[(5-methyl-2-furyl)methyl]-4-(2,4,5-trimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.48886117
• LogD (pH = 7.4): 1.2195323
• Log P: 1.7026542
• 摩尔折射率: 113.0215 cm^3
• 极化性: 43.784115 Å^3
• 极化表面积: 67.54 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: 7
• 质子供体: 1
• Log P: 3.1
• LOG S: -1.53
• 极化表面积: 67.54 Å^2
• 可自由旋转的化学键: 6