2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 534479
• 分子式: C21H25FN4O2
• 平均质量: 384.4472032
• 单一同位素质量: 384.19615428
• SMILES: n1c(onc1C(C)C)C1CN(C(=O)Cc2c([nH]c3c2cccc3F)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1onc(n1)C(C)C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C21H25FN4O2/c1-12(2)20-24-21(28-25-20)14-6-5-9-26(11-14)18(27)10-16-13(3)23-19-15(16)7-4-8-17(19)22/h4,7-8,12,14,23H,5-6,9-11H2,1-3H3
• InChIKey: LZWUUMVDOPIXHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-{3-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]ethanone
• 别名: 7-fluoro-3-{2-[3-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-2-oxoethyl}-2-methyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8112848
• LogD (pH = 7.4): 3.8112848
• Log P: 3.8112848
• 摩尔折射率: 105.9586 cm^3
• 极化性: 40.47762 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.43
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4