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

• ChemBase编号: 349862
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(N(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1[nH]c2c(c1C)cc(cc2)OC
• InChI: InChI=1S/C23H35N3O2/c1-17-21-14-20(28-2)8-9-22(21)24-23(17)16-25-11-12-26(19(15-25)10-13-27)18-6-4-3-5-7-18/h8-9,14,18-19,24,27H,3-7,10-13,15-16H2,1-2H3
• InChIKey: CIMMBEIVEKZECO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.890058
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.0038429855
• LogD (pH = 7.4): 1.3311383
• Log P: 3.3651707
• 摩尔折射率: 114.9613 cm^3
• 极化性: 45.998684 Å^3
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.39
• LOG S: -2.83
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 5