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

• ChemBase编号: 410716
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(CN(Cc2oc(cc2)CC)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1ccc(o1)CC
• InChI: InChI=1S/C19H28N2O3/c1-3-17-6-7-18(24-17)13-20-9-10-21(16(12-20)8-11-22)14-19-5-4-15(2)23-19/h4-7,16,22H,3,8-14H2,1-2H3
• InChIKey: LWIFEZOKWGIGOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.23877767
• LogD (pH = 7.4): 1.4712087
• Log P: 1.9579984
• 摩尔折射率: 95.6965 cm^3
• 极化性: 36.69366 Å^3
• 极化表面积: 52.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -1.63
• 极化表面积: 52.99 Å^2
• 可自由旋转的化学键: 6