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

• ChemBase编号: 334302
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2nc(on2)C)CC)C1)Cc1cc(F)ccc1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F)Cc1noc(n1)C
• InChI: InChI=1S/C19H23FN4O3/c1-3-23(12-17-21-13(2)27-22-17)19(26)15-7-8-18(25)24(11-15)10-14-5-4-6-16(20)9-14/h4-6,9,15H,3,7-8,10-12H2,1-2H3
• InChIKey: QWCLBJGFJDHLLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(3-fluorophenyl)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(3-fluorophenyl)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-ethyl-1-(3-fluorobenzyl)-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): 1.6288543
• LogD (pH = 7.4): 1.6288545
• Log P: 1.6288545
• 摩尔折射率: 98.2148 cm^3
• 极化性: 36.657642 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: 0.84
• LOG S: -2.65
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6