N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 319696
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2c(onc2C)C)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCCCc1c(C)noc1C)C
• InChI: InChI=1S/C18H30N4O3/c1-13-16(14(2)25-20-13)6-5-9-19-18(24)15-7-8-17(23)22(12-15)11-10-21(3)4/h15H,5-12H2,1-4H3,(H,19,24)
• InChIKey: DFRWBRJSJSIWFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-1-[2-(dimethylamino)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.419524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7988846
• LogD (pH = 7.4): -1.0435172
• Log P: 0.05584526
• 摩尔折射率: 97.7313 cm^3
• 极化性: 37.021255 Å^3
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -1.49
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 7