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

• ChemBase编号: 825760
• 分子式: C21H30FN3O
• 平均质量: 359.4808032
• 单一同位素质量: 359.23729082
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCCC1CCN1CCOCC1
• InChI: InChI=1S/C21H30FN3O/c1-16-19-14-17(22)5-6-20(19)23-21(16)15-25-8-3-2-4-18(25)7-9-24-10-12-26-13-11-24/h5-6,14,18,23H,2-4,7-13,15H2,1H3
• InChIKey: KFWPSMLGOJKHFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.81061
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7059942
• LogD (pH = 7.4): 1.3694485
• Log P: 3.359766
• 摩尔折射率: 104.5935 cm^3
• 极化性: 41.335 Å^3
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.36
• 极化表面积: 31.5 Å^2
• 可自由旋转的化学键: 5