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

• ChemBase编号: 552695
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H33N3O/c1-21(2,3)16-24-11-10-23(15-18(24)9-12-25)14-17-13-22(4)20-8-6-5-7-19(17)20/h5-8,13,18,25H,9-12,14-16H2,1-4H3
• InChIKey: QIXYCRHQGZCCGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1545461
• LogD (pH = 7.4): 1.3404379
• Log P: 3.1361291
• 摩尔折射率: 105.6042 cm^3
• 极化性: 42.40511 Å^3
• 极化表面积: 31.64 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: 1
• Log P: 4.3
• LOG S: -2.27
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 6