5-fluoro-1-methyl-2-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]-1H-indole

• ChemBase编号: 705476
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N1CC(N2C(C)CCCC2)C1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C19H24FN3O/c1-13-5-3-4-8-23(13)16-11-22(12-16)19(24)18-10-14-9-15(20)6-7-17(14)21(18)2/h6-7,9-10,13,16H,3-5,8,11-12H2,1-2H3
• InChIKey: QPDCTPVAJFKEIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.51738805
• LogD (pH = 7.4): 2.2562203
• Log P: 2.830207
• 摩尔折射率: 93.288 cm^3
• 极化性: 36.421917 Å^3
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.19
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2