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

• ChemBase编号: 622115
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H23FN4O/c1-13-21-19(22-25-13)9-14-5-7-24(8-6-14)12-17-11-15-10-16(20)3-4-18(15)23(17)2/h3-4,10-11,14H,5-9,12H2,1-2H3
• InChIKey: DTSMNMOGRVGQBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37357533
• LogD (pH = 7.4): 2.1587534
• Log P: 3.2325583
• 摩尔折射率: 96.7303 cm^3
• 极化性: 37.01196 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 2.53
• LOG S: -2.85
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4