N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 420452
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: n1c(onc1CC)CN(C(=O)C1CN(C(=O)CC1)CCc1ncccc1)CC
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)CCc1ccccn1)Cc1onc(n1)CC
• InChI: InChI=1S/C20H27N5O3/c1-3-17-22-18(28-23-17)14-24(4-2)20(27)15-8-9-19(26)25(13-15)12-10-16-7-5-6-11-21-16/h5-7,11,15H,3-4,8-10,12-14H2,1-2H3
• InChIKey: AXCFRMCQWORLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.20274
• LogD (pH = 7.4): 1.2463897
• Log P: 1.2469774
• 摩尔折射率: 104.6456 cm^3
• 极化性: 39.726402 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: 0.17
• LOG S: -1.62
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 6