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

• ChemBase编号: 419946
• 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)N(Cc2oncc2)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1ccno1)C
• InChI: InChI=1S/C18H20FN3O3/c1-21(12-16-7-8-20-25-16)18(24)14-5-6-17(23)22(11-14)10-13-3-2-4-15(19)9-13/h2-4,7-9,14H,5-6,10-12H2,1H3
• InChIKey: QGVQCXWOMAPOIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9838911
• LogD (pH = 7.4): 0.9838916
• Log P: 0.9838916
• 摩尔折射率: 90.2182 cm^3
• 极化性: 33.905174 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 0.74
• LOG S: -1.59
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5