1-({methyl[1-(1,2-oxazol-3-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 551685
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: C(=O)(N(C(c1nocc1)C)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CC(N(C(=O)CN1CCC(CC1)C(=O)N)C)c1ccon1
• InChI: InChI=1S/C14H22N4O3/c1-10(12-5-8-21-16-12)17(2)13(19)9-18-6-3-11(4-7-18)14(15)20/h5,8,10-11H,3-4,6-7,9H2,1-2H3,(H2,15,20)
• InChIKey: CWPJBJCXAQZUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({methyl[1-(1,2-oxazol-3-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({methyl[1-(1,2-oxazol-3-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-{2-[[1-(3-isoxazolyl)ethyl](methyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.016893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.560689
• LogD (pH = 7.4): -0.9766489
• Log P: -0.686015
• 摩尔折射率: 77.9187 cm^3
• 极化性: 29.84094 Å^3
• 极化表面积: 92.67 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: 1
• Log P: -1.74
• LOG S: -1.17
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5