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

• ChemBase编号: 418816
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(CN(C(=O)CN2CCC(C(=O)N)CC2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)CN1CCC(CC1)C(=O)N)Cc1c(C)noc1C
• InChI: InChI=1S/C15H24N4O3/c1-10-13(11(2)22-17-10)8-18(3)14(20)9-19-6-4-12(5-7-19)15(16)21/h12H,4-9H2,1-3H3,(H2,16,21)
• InChIKey: NOQRZSVDCKGBMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-{2-[[(3,5-dimethyl-4-isoxazolyl)methyl](methyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.192549
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8013566
• LogD (pH = 7.4): -1.2580774
• Log P: -1.0053197
• 摩尔折射率: 83.6882 cm^3
• 极化性: 31.52036 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: -1.17
• LOG S: -1.76
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5