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

• ChemBase编号: 861455
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C21H33N3O2/c1-15(2)12-24-9-8-23(13-17(24)7-10-25)14-21-16(3)19-11-18(26-4)5-6-20(19)22-21/h5-6,11,15,17,22,25H,7-10,12-14H2,1-4H3
• InChIKey: KXUCFNORMZXQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• 别名: 2-{1-isobutyl-4-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.890072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45077673
• LogD (pH = 7.4): 1.0794343
• Log P: 2.8102033
• 摩尔折射率: 107.6913 cm^3
• 极化性: 43.044746 Å^3
• 极化表面积: 51.73 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: 4
• 质子供体: 2
• Log P: 3.91
• LOG S: -1.89
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 5