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

• ChemBase编号: 318467
• 分子式: C14H23N5O3
• 平均质量: 309.36412
• 单一同位素质量: 309.18008962
• SMILES: n1c(onc1CC)CCNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: CCc1noc(n1)CCNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C14H23N5O3/c1-2-12-17-13(22-18-12)3-6-16-14(21)10-4-7-19(8-5-10)9-11(15)20/h10H,2-9H2,1H3,(H2,15,20)(H,16,21)
• InChIKey: PLGLFVSLANZYAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.058915
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3607676
• LogD (pH = 7.4): -0.79382175
• Log P: -0.5223045
• 摩尔折射率: 81.5021 cm^3
• 极化性: 30.764433 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.37
• LOG S: -1.6
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 7