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

• ChemBase编号: 695108
• 分子式: C19H25FN4O4
• 平均质量: 392.4246032
• 单一同位素质量: 392.18598352
• SMILES: C1(=O)N(Cc2c(ccc(c2)OC)F)CCCC1(O)CNCc1nnc(o1)CC
• Canonical SMILES: CCc1nnc(o1)CNCC1(O)CCCN(C1=O)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C19H25FN4O4/c1-3-16-22-23-17(28-16)10-21-12-19(26)7-4-8-24(18(19)25)11-13-9-14(27-2)5-6-15(13)20/h5-6,9,21,26H,3-4,7-8,10-12H2,1-2H3
• InChIKey: NNVUSHAGFAKSND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4493065
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.6538947
• LogD (pH = 7.4): 0.20520978
• Log P: 0.24130769
• 摩尔折射率: 101.1619 cm^3
• 极化性: 38.289066 Å^3
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.81
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 8