2-{4-[(1-ethyl-1H-indol-3-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 520336
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: c1(cn(c2c1cccc2)CC)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cn(c2c1cccc2)CC
• InChI: InChI=1S/C23H31N3O2/c1-3-25-15-19(22-6-4-5-7-23(22)25)14-24-11-12-26(20(16-24)10-13-27)17-21-9-8-18(2)28-21/h4-9,15,20,27H,3,10-14,16-17H2,1-2H3
• InChIKey: UAHVPWKJJQAKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-indol-3-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylindol-3-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(1-ethyl-1H-indol-3-yl)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): 0.061935
• LogD (pH = 7.4): 1.827794
• Log P: 2.854914
• 摩尔折射率: 114.3637 cm^3
• 极化性: 45.059315 Å^3
• 极化表面积: 44.78 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: 4.44
• LOG S: -3.48
• 极化表面积: 44.78 Å^2
• 可自由旋转的化学键: 6