1-ethyl-6-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}-1H-indole

• ChemBase编号: 335666
• 分子式: C19H21N3
• 平均质量: 291.39014
• 单一同位素质量: 291.17354769
• SMILES: N1(CC(C1)c1ccncc1)Cc1cc2n(ccc2cc1)CC
• Canonical SMILES: CCn1ccc2c1cc(cc2)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C19H21N3/c1-2-22-10-7-17-4-3-15(11-19(17)22)12-21-13-18(14-21)16-5-8-20-9-6-16/h3-11,18H,2,12-14H2,1H3
• InChIKey: TUCFFYUVSBZEDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-ethyl-6-{[3-(pyridin-4-yl)azetidin-1-yl]methyl}indole
• 别名: 1-ethyl-6-{[3-(4-pyridinyl)-1-azetidinyl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.12369773
• LogD (pH = 7.4): 1.9422711
• Log P: 2.8777785
• 摩尔折射率: 90.5834 cm^3
• 极化性: 36.008057 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.63
• LOG S: -1.26
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4