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

• ChemBase编号: 516923
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(CN(Cc2c(OCC)cccc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccccc1OCC
• InChI: InChI=1S/C21H30N2O3/c1-3-25-21-7-5-4-6-18(21)14-22-11-12-23(19(15-22)10-13-24)16-20-9-8-17(2)26-20/h4-9,19,24H,3,10-16H2,1-2H3
• InChIKey: DAVKFWHBLCHAKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.98
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.9

JChem

• 摩尔折射率: 104.8437 cm^3
• 极化性: 40.582005 Å^3
• 极化表面积: 49.08 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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.060116053
• LogD (pH = 7.4): 1.7995429
• Log P: 2.3748047