1-cyclopentyl-6-oxo-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 429003
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(CC(C(=O)NCc2nc(oc2)c2ccccc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C21H25N3O3/c25-19-11-10-16(13-24(19)18-8-4-5-9-18)20(26)22-12-17-14-27-21(23-17)15-6-2-1-3-7-15/h1-3,6-7,14,16,18H,4-5,8-13H2,(H,22,26)
• InChIKey: FVZMHDHKVDSDEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993069
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0113282
• LogD (pH = 7.4): 2.0113292
• Log P: 2.0113294
• 摩尔折射率: 110.875 cm^3
• 极化性: 39.642914 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: 2.12
• LOG S: -4.41
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5