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

• ChemBase编号: 359674
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: n1(cc(c2c1cccc2)CN1CC(N(Cc2oc(cc2)C)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cn(c2c1cccc2)C(C)C
• InChI: InChI=1S/C24H33N3O2/c1-18(2)27-15-20(23-6-4-5-7-24(23)27)14-25-11-12-26(21(16-25)10-13-28)17-22-9-8-19(3)29-22/h4-9,15,18,21,28H,10-14,16-17H2,1-3H3
• InChIKey: MQSKLQJFIXUZJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-4-{[1-(propan-2-yl)-1H-indol-3-yl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-isopropylindol-3-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(1-isopropyl-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): 0.50279254
• LogD (pH = 7.4): 2.2713835
• Log P: 3.2714891
• 摩尔折射率: 118.7825 cm^3
• 极化性: 46.904938 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: 4.75
• LOG S: -3.87
• 极化表面积: 44.78 Å^2
• 可自由旋转的化学键: 6