2-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}-1H-indole

• ChemBase编号: 483785
• 分子式: C17H17N3
• 平均质量: 263.33698
• 单一同位素质量: 263.14224756
• SMILES: N1(CC(C1)c1cnccc1)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: c1ccc(cn1)C1CN(C1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C17H17N3/c1-2-6-17-13(4-1)8-16(19-17)12-20-10-15(11-20)14-5-3-7-18-9-14/h1-9,15,19H,10-12H2
• InChIKey: NUOIGYGFKGWRSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 2-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}-1H-indole
• 别名: 2-{[3-(3-pyridinyl)-1-azetidinyl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 15.660715
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.11818852
• LogD (pH = 7.4): 1.6326717
• Log P: 2.2172956
• 摩尔折射率: 80.8156 cm^3
• 极化性: 32.402206 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.7
• LOG S: -0.27
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3