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

• ChemBase编号: 521483
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(nc(no1)CCOC)C1N(Cc2[nH]c3c(c2C)cc(cc3)F)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C20H25FN4O2/c1-13-15-11-14(21)6-7-16(15)22-17(13)12-25-9-4-3-5-18(25)20-23-19(24-27-20)8-10-26-2/h6-7,11,18,22H,3-5,8-10,12H2,1-2H3
• InChIKey: HVDZTCKWRYBLMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.810326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3912122
• LogD (pH = 7.4): 3.6070237
• Log P: 3.702683
• 摩尔折射率: 103.0425 cm^3
• 极化性: 39.633553 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.04
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 6