1-cyclobutanecarbonyl-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 658049
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: C(=O)(N(C(c1nocc1)C)C)C1CCN(C(=O)C2CCC2)CC1
• Canonical SMILES: CC(N(C(=O)C1CCN(CC1)C(=O)C1CCC1)C)c1ccon1
• InChI: InChI=1S/C17H25N3O3/c1-12(15-8-11-23-18-15)19(2)16(21)14-6-9-20(10-7-14)17(22)13-4-3-5-13/h8,11-14H,3-7,9-10H2,1-2H3
• InChIKey: SBAUXUBZNHJWER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[1-(3-isoxazolyl)ethyl]-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0942026
• LogD (pH = 7.4): 1.0942035
• Log P: 1.0942035
• 摩尔折射率: 86.2833 cm^3
• 极化性: 33.09088 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: 0.17
• LOG S: -2.98
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4