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

• ChemBase编号: 517928
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(N(CC(C)(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C21H33N3O/c1-16-18-7-5-6-8-19(18)22-20(16)14-23-10-11-24(15-21(2,3)4)17(13-23)9-12-25/h5-8,17,22,25H,9-15H2,1-4H3
• InChIKey: HDHBLVUOVNXRSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.863742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15005259
• LogD (pH = 7.4): 1.750164
• Log P: 3.3458755
• 摩尔折射率: 105.6262 cm^3
• 极化性: 42.408783 Å^3
• 极化表面积: 42.5 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: 3
• 质子供体: 2
• Log P: 4.29
• LOG S: -2.2
• 极化表面积: 42.5 Å^2
• 可自由旋转的化学键: 6