2-[1-(2,2-dimethylpropyl)-4-[(1-ethyl-1H-indol-3-yl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 447013
• 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(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cn(c2c1cccc2)CC
• InChI: InChI=1S/C22H35N3O/c1-5-24-15-18(20-8-6-7-9-21(20)24)14-23-11-12-25(17-22(2,3)4)19(16-23)10-13-26/h6-9,15,19,26H,5,10-14,16-17H2,1-4H3
• InChIKey: MBHCQSMJKWQEDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.7069525
• Log P: 3.492937
• 摩尔折射率: 110.3528 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: 7
• 里宾斯基五规则: true
• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20648977

Provided by Chembridge

• Log P: 4.83
• LOG S: -2.59
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1