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

• ChemBase编号: 385277
• 分子式: C15H20FN3O
• 平均质量: 277.3372032
• 单一同位素质量: 277.1590405
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC(OCC1)CN
• Canonical SMILES: NCC1OCCN(C1)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C15H20FN3O/c1-10-13-6-11(16)2-3-14(13)18-15(10)9-19-4-5-20-12(7-17)8-19/h2-3,6,12,18H,4-5,7-9,17H2,1H3
• InChIKey: UQGAYEWVXOWPEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.810778
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8671143
• LogD (pH = 7.4): -0.38497633
• Log P: 1.6338118
• 摩尔折射率: 77.5168 cm^3
• 极化性: 31.005526 Å^3
• 极化表面积: 54.28 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: 2
• Log P: 1.01
• LOG S: -1.08
• 极化表面积: 54.28 Å^2
• 可自由旋转的化学键: 3