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

• ChemBase编号: 585317
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: n1c(noc1CN(C(=O)C1CN(C(=O)CC1)CCOC)C)c1ncccc1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H23N5O4/c1-22(12-15-20-17(21-27-15)14-5-3-4-8-19-14)18(25)13-6-7-16(24)23(11-13)9-10-26-2/h3-5,8,13H,6-7,9-12H2,1-2H3
• InChIKey: YFKAOYBNYILVBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.28387836
• LogD (pH = 7.4): 0.28387854
• Log P: 0.28387854
• 摩尔折射率: 107.9385 cm^3
• 极化性: 37.538334 Å^3
• 极化表面积: 101.66 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: 7
• 质子供体: 0
• Log P: -0.41
• LOG S: -2.88
• 极化表面积: 101.66 Å^2
• 可自由旋转的化学键: 7