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

• ChemBase编号: 389558
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC(c2nc(on2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)c1noc(n1)C
• InChI: InChI=1S/C18H21FN4O/c1-11-15-8-14(19)5-6-16(15)21-17(11)10-23-7-3-4-13(9-23)18-20-12(2)24-22-18/h5-6,8,13,21H,3-4,7,9-10H2,1-2H3
• InChIKey: RNIHQYALMDMFNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.81084
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9294414
• LogD (pH = 7.4): 2.7100396
• Log P: 3.4512095
• 摩尔折射率: 92.1457 cm^3
• 极化性: 35.17504 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.65
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3