1-(2-{4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one

• ChemBase编号: 699447
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: o1c(nnc1C1CCN(C(=O)CN2C(=O)CCC2)CC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnc(o1)C1CCN(CC1)C(=O)CN1CCCC1=O
• InChI: InChI=1S/C19H21FN4O3/c20-15-5-3-13(4-6-15)18-21-22-19(27-18)14-7-10-23(11-8-14)17(26)12-24-9-1-2-16(24)25/h3-6,14H,1-2,7-12H2
• InChIKey: OEEYBJVQYALNGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• IUPAC传统名: 1-(2-{4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidin-2-one
• 别名: 1-(2-{4-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-1-piperidinyl}-2-oxoethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 19.478868
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30413836
• LogD (pH = 7.4): 0.30413842
• Log P: 0.30413842
• 摩尔折射率: 107.3353 cm^3
• 极化性: 36.674286 Å^3
• 极化表面积: 79.54 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: 5
• 质子供体: 0
• Log P: 0.18
• LOG S: -3.38
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4