3-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 507145
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(Cc1nc(on1)CC)C)O
• Canonical SMILES: CCc1onc(n1)CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN4O3/c1-3-17-21-16(22-27-17)12-23(2)13-19(26)9-4-10-24(18(19)25)11-14-5-7-15(20)8-6-14/h5-8,26H,3-4,9-13H2,1-2H3
• InChIKey: GDSDMSNTIBXUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-1-(4-fluorobenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.440918
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2526437
• LogD (pH = 7.4): 1.8874557
• Log P: 1.9062232
• 摩尔折射率: 99.8676 cm^3
• 极化性: 37.5679 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.12
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 7