N-(5-acetamido-2-fluorophenyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 773014
• 分子式: C18H22FN5O3
• 平均质量: 375.3973832
• 单一同位素质量: 375.17066781
• SMILES: C(=O)(N1CCC(Cc2nc(no2)C)CC1)Nc1cc(NC(=O)C)ccc1F
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)NC(=O)N1CCC(CC1)Cc1onc(n1)C)F
• InChI: InChI=1S/C18H22FN5O3/c1-11-20-17(27-23-11)9-13-5-7-24(8-6-13)18(26)22-16-10-14(21-12(2)25)3-4-15(16)19/h3-4,10,13H,5-9H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: NNMPKXMWYWOJNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-acetamido-2-fluorophenyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(5-acetamido-2-fluorophenyl)-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide
• 别名: N-[5-(acetylamino)-2-fluorophenyl]-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.310509
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9310701
• LogD (pH = 7.4): 1.9310197
• Log P: 1.9310712
• 摩尔折射率: 100.523 cm^3
• 极化性: 35.89944 Å^3
• 极化表面积: 100.36 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: 2
• Log P: 0.94
• LOG S: -2.74
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 4