5-fluoro-1-methyl-2-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-1H-indole

• ChemBase编号: 409883
• 分子式: C18H24FN3
• 平均质量: 301.4016632
• 单一同位素质量: 301.195426
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CC(N2CCCCC2)C1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C18H24FN3/c1-20-16(10-14-9-15(19)5-6-18(14)20)11-21-12-17(13-21)22-7-3-2-4-8-22/h5-6,9-10,17H,2-4,7-8,11-13H2,1H3
• InChIKey: BFFMYNYXQLBFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1-methyl-2-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-fluoro-1-methyl-2-{[3-(piperidin-1-yl)azetidin-1-yl]methyl}indole
• 别名: 5-fluoro-1-methyl-2-[(3-piperidin-1-ylazetidin-1-yl)methyl]-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.088780396
• LogD (pH = 7.4): 1.8157618
• Log P: 3.0570364
• 摩尔折射率: 88.5401 cm^3
• 极化性: 35.12452 Å^3
• 极化表面积: 11.41 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: 0
• Log P: 2.31
• LOG S: -2.36
• 极化表面积: 11.41 Å^2
• 可自由旋转的化学键: 3