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

• ChemBase编号: 398230
• 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)CC)C)C1)Cc1cc(F)ccc1
• Canonical SMILES: CCc1onc(n1)CN(C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H23FN4O3/c1-3-17-21-16(22-27-17)12-23(2)19(26)14-7-8-18(25)24(11-14)10-13-5-4-6-15(20)9-13/h4-6,9,14H,3,7-8,10-12H2,1-2H3
• InChIKey: HDLHTIBJFKIVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(3-fluorophenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-(3-fluorobenzyl)-N-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): 1.9280401
• LogD (pH = 7.4): 1.9280404
• Log P: 1.9280404
• 摩尔折射率: 98.0931 cm^3
• 极化性: 36.6574 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: 0.91
• LOG S: -1.9
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 5