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

• ChemBase编号: 537051
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: c1(cn(c2c1cccc2)CC)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cn(c2c1cccc2)CC
• InChI: InChI=1S/C18H27N3O/c1-3-21-13-15(17-6-4-5-7-18(17)21)12-20-10-9-19(2)16(14-20)8-11-22/h4-7,13,16,22H,3,8-12,14H2,1-2H3
• InChIKey: PFYVONRGUIIHOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-indol-3-yl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-ethylindol-3-yl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[(1-ethyl-1H-indol-3-yl)methyl]-1-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): -1.2009243
• LogD (pH = 7.4): 0.48633632
• Log P: 1.870633
• 摩尔折射率: 92.2105 cm^3
• 极化性: 36.864677 Å^3
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -1.65
• 极化表面积: 31.64 Å^2
• 可自由旋转的化学键: 4