2-{4-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 479751
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)C)OC)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C22H32N2O4/c1-16-5-7-20(28-16)15-24-11-10-23(14-19(24)9-12-25)13-18-6-8-21(26-3)17(2)22(18)27-4/h5-8,19,25H,9-15H2,1-4H3
• InChIKey: ROEZIAAPEVHJSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 0.07397226
• LogD (pH = 7.4): 1.8101426
• Log P: 2.3737469
• 摩尔折射率: 111.5995 cm^3
• 极化性: 43.0237 Å^3
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.9217415
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 3.96
• LOG S: -1.72
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1