1-(2-methoxyacetyl)-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 619079
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(noc1C)c1ccc(CNC(=O)C2CCN(C(=O)COC)CC2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C19H24N4O4/c1-13-21-18(22-27-13)15-5-3-14(4-6-15)11-20-19(25)16-7-9-23(10-8-16)17(24)12-26-2/h3-6,16H,7-12H2,1-2H3,(H,20,25)
• InChIKey: BDFVRJUOITUNPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.144514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8741424
• LogD (pH = 7.4): 0.8741426
• Log P: 0.8741426
• 摩尔折射率: 110.894 cm^3
• 极化性: 38.309704 Å^3
• 极化表面积: 97.56 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: 0.65
• LOG S: -2.47
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6