1-cyclobutanecarbonyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 494441
• 分子式: C16H23N3O3
• 平均质量: 305.37212
• 单一同位素质量: 305.17394161
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(Cc2nocc2)C)CC1
• Canonical SMILES: CN(C(=O)C1CCN(CC1)C(=O)C1CCC1)Cc1ccon1
• InChI: InChI=1S/C16H23N3O3/c1-18(11-14-7-10-22-17-14)15(20)13-5-8-19(9-6-13)16(21)12-3-2-4-12/h7,10,12-13H,2-6,8-9,11H2,1H3
• InChIKey: YKDOABSUZIENAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-methyl-N-(1,2-oxazol-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-(3-isoxazolylmethyl)-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): 0.52543855
• LogD (pH = 7.4): 0.52543926
• Log P: 0.52543926
• 摩尔折射率: 81.7894 cm^3
• 极化性: 31.25884 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: -0.18
• LOG S: -2.58
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 4