1-[(4-chlorophenyl)methyl]-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 852454
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc(on2)C)CC)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)Cc1noc(n1)C
• InChI: InChI=1S/C19H23ClN4O3/c1-3-23(12-17-21-13(2)27-22-17)19(26)15-6-9-18(25)24(11-15)10-14-4-7-16(20)8-5-14/h4-5,7-8,15H,3,6,9-12H2,1-2H3
• InChIKey: BANJQHFDSUDHTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0460718
• LogD (pH = 7.4): 2.046072
• Log P: 2.046072
• 摩尔折射率: 102.8032 cm^3
• 极化性: 38.8377 Å^3
• 极化表面积: 79.54 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: 0
• Log P: 1.39
• LOG S: -3.24
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6