N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 784401
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(CN(C(=O)C2CCN(C(=O)COC)CC2)C)c(onc1C)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(Cc1c(C)noc1C)C
• InChI: InChI=1S/C16H25N3O4/c1-11-14(12(2)23-17-11)9-18(3)16(21)13-5-7-19(8-6-13)15(20)10-22-4/h13H,5-10H2,1-4H3
• InChIKey: AXWFAANBQYCJKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide
• 别名: N-[(3,5-dimethyl-4-isoxazolyl)methyl]-1-(methoxyacetyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 19.836779
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6236303
• LogD (pH = 7.4): -0.6235881
• Log P: -0.62358755
• 摩尔折射率: 86.506 cm^3
• 极化性: 32.553143 Å^3
• 极化表面积: 75.88 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: 5
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.57
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5