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

• ChemBase编号: 465809
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: c1(cn(c2c1cccc2)CC)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1cn(c2c1cccc2)CC
• InChI: InChI=1S/C22H35N3O/c1-4-24-16-19(21-7-5-6-8-22(21)24)15-23-12-13-25(11-9-18(2)3)20(17-23)10-14-26/h5-8,16,18,20,26H,4,9-15,17H2,1-3H3
• InChIKey: IBTADKFGONQBMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1382784
• LogD (pH = 7.4): 1.5429114
• Log P: 3.4815512
• 摩尔折射率: 110.6327 cm^3
• 极化性: 44.251755 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.96
• LOG S: -3.07
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 6