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

• ChemBase编号: 720992
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(CC(C(=O)N(Cc2onc(c2)C)C)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(N(Cc1onc(c1)C)C)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H25N3O3/c1-12-9-15(23-18-12)11-19(2)17(22)13-7-8-16(21)20(10-13)14-5-3-4-6-14/h9,13-14H,3-8,10-11H2,1-2H3
• InChIKey: ROVAJCSDESCKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-methyl-N-[(3-methyl-5-isoxazolyl)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): 0.60278386
• LogD (pH = 7.4): 0.60278857
• Log P: 0.6027886
• 摩尔折射率: 86.3939 cm^3
• 极化性: 33.014038 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 0.78
• LOG S: -2.32
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4