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

• ChemBase编号: 472504
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CCC(c2ncon2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C17H19FN4O/c1-11-14-8-13(18)2-3-15(14)20-16(11)9-22-6-4-12(5-7-22)17-19-10-23-21-17/h2-3,8,10,12,20H,4-7,9H2,1H3
• InChIKey: ZFBPDBDOZUKPSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.06
• LOG S: -2.24
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 87.859 cm^3
• 极化性: 33.41393 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
• Acid pKa: 16.81085
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5323627
• LogD (pH = 7.4): 2.314407
• Log P: 3.0674036