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

• ChemBase编号: 685862
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: n1c(noc1CNC(=O)C1CCN(CC1)CCOC)Cc1sccc1
• Canonical SMILES: COCCN1CCC(CC1)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H24N4O3S/c1-23-9-8-21-6-4-13(5-7-21)17(22)18-12-16-19-15(20-24-16)11-14-3-2-10-25-14/h2-3,10,13H,4-9,11-12H2,1H3,(H,18,22)
• InChIKey: CBYWMSFQHMWJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(2-methoxyethyl)-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.643825
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6329075
• LogD (pH = 7.4): 0.0899892
• Log P: 1.5038275
• 摩尔折射率: 96.9243 cm^3
• 极化性: 36.63024 Å^3
• 极化表面积: 80.49 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: 1
• Log P: 0.44
• LOG S: -2.23
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8