1-cycloheptyl-N-(1,2-oxazol-3-ylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 549304
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(CC(C(=O)NCc2nocc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1nocc1
• InChI: InChI=1S/C17H25N3O3/c21-16-8-7-13(17(22)18-11-14-9-10-23-19-14)12-20(16)15-5-3-1-2-4-6-15/h9-10,13,15H,1-8,11-12H2,(H,18,22)
• InChIKey: HUWZNHLTMDFMEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-(1,2-oxazol-3-ylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-(1,2-oxazol-3-ylmethyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-(3-isoxazolylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.768931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2983501
• LogD (pH = 7.4): 1.2983503
• Log P: 1.2983505
• 摩尔折射率: 85.708 cm^3
• 极化性: 33.091194 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.25
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4