1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 380808
• 分子式: C23H23FN4O3
• 平均质量: 422.4521232
• 单一同位素质量: 422.17541884
• SMILES: n1c(oc(n1)CNC(=O)C1CN(C(=O)CC1)CCc1cc(F)ccc1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C23H23FN4O3/c24-19-8-4-5-16(13-19)11-12-28-15-18(9-10-21(28)29)22(30)25-14-20-26-27-23(31-20)17-6-2-1-3-7-17/h1-8,13,18H,9-12,14-15H2,(H,25,30)
• InChIKey: AHQOIHSCIVCOJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1-[2-(3-fluorophenyl)ethyl]-6-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.292536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8437065
• LogD (pH = 7.4): 1.8437017
• Log P: 1.8437066
• 摩尔折射率: 124.1112 cm^3
• 极化性: 43.25755 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -4.75
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7