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

• ChemBase编号: 458792
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: n1c(noc1CNC(=O)C1CN(C(=O)CC1)Cc1ccc(Cl)cc1)C(C)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCc1onc(n1)C(C)C
• InChI: InChI=1S/C19H23ClN4O3/c1-12(2)18-22-16(27-23-18)9-21-19(26)14-5-8-17(25)24(11-14)10-13-3-6-15(20)7-4-13/h3-4,6-7,12,14H,5,8-11H2,1-2H3,(H,21,26)
• InChIKey: VCOZXHZQNDAZON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-6-oxo-N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.039387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6463323
• LogD (pH = 7.4): 2.6463234
• Log P: 2.6463325
• 摩尔折射率: 102.3593 cm^3
• 极化性: 38.836864 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.84
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5