5-fluoro-3-methyl-2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1H-indole

• ChemBase编号: 694495
• 分子式: C17H22FN3O
• 平均质量: 303.3744832
• 单一同位素质量: 303.17469056
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC(N2CCOCC2)C1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C17H22FN3O/c1-12-15-8-13(18)2-3-16(15)19-17(12)11-20-9-14(10-20)21-4-6-22-7-5-21/h2-3,8,14,19H,4-7,9-11H2,1H3
• InChIKey: NJKBTBMOSNUCBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-3-methyl-2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 5-fluoro-3-methyl-2-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}-1H-indole
• 别名: 5-fluoro-3-methyl-2-[(3-morpholin-4-ylazetidin-1-yl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 16.810804
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4407299
• LogD (pH = 7.4): 2.0058334
• Log P: 2.2779152
• 摩尔折射率: 85.6171 cm^3
• 极化性: 33.960533 Å^3
• 极化表面积: 31.5 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: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -1.02
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 3