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

• ChemBase编号: 364411
• 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)OCC)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C22H32N2O4/c1-4-27-22-13-18(6-8-21(22)26-3)14-23-10-11-24(19(15-23)9-12-25)16-20-7-5-17(2)28-20/h5-8,13,19,25H,4,9-12,14-16H2,1-3H3
• InChIKey: MYSOLOKKSIMPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-(3-ethoxy-4-methoxybenzyl)-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): -0.12098753
• LogD (pH = 7.4): 1.6232111
• Log P: 2.2171335
• 摩尔折射率: 111.3069 cm^3
• 极化性: 43.099854 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: 3.64
• LOG S: -1.29
• 极化表面积: 58.31 Å^2
• 可自由旋转的化学键: 6