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

• ChemBase编号: 489238
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H25N3O/c1-18-8-9-20(13-15(18)7-10-21)12-14-11-19(2)17-6-4-3-5-16(14)17/h3-6,11,15,21H,7-10,12-13H2,1-2H3
• InChIKey: YDAZIVCXKDZRRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5871042
• LogD (pH = 7.4): 0.08429607
• Log P: 1.513825
• 摩尔折射率: 87.4619 cm^3
• 极化性: 35.01814 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -1.35
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 4