1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 831624
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: N1(C(=O)CCC(C(=O)NCc2onc(c2)C)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1onc(c1)C
• InChI: InChI=1S/C18H20FN3O3/c1-12-8-15(25-21-12)9-20-18(24)14-6-7-17(23)22(11-14)10-13-4-2-3-5-16(13)19/h2-5,8,14H,6-7,9-11H2,1H3,(H,20,24)
• InChIKey: KZCUQBIPWGOUAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[(3-methyl-5-isoxazolyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.721672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89158124
• LogD (pH = 7.4): 0.89158386
• Log P: 0.8915857
• 摩尔折射率: 89.913 cm^3
• 极化性: 33.829185 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -3.17
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5