1-(carbamoylmethyl)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 476483
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: n1c(noc1C)CN(C(=O)C1CCN(CC(=O)N)CC1)CC
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)CC(=O)N)Cc1noc(n1)C
• InChI: InChI=1S/C14H23N5O3/c1-3-19(9-13-16-10(2)22-17-13)14(21)11-4-6-18(7-5-11)8-12(15)20/h11H,3-9H2,1-2H3,(H2,15,20)
• InChIKey: YACGJOJJORTNPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.7452545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5094492
• LogD (pH = 7.4): -1.000931
• Log P: -0.7766838
• 摩尔折射率: 81.8211 cm^3
• 极化性: 30.764212 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.24
• LOG S: -1.71
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6