N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 569224
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(C(=O)N(C2CN(Cc3c(F)cccc3)CCC2)C)nonc1C
• Canonical SMILES: CN(C(=O)c1nonc1C)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C17H21FN4O2/c1-12-16(20-24-19-12)17(23)21(2)14-7-5-9-22(11-14)10-13-6-3-4-8-15(13)18/h3-4,6,8,14H,5,7,9-11H2,1-2H3
• InChIKey: JTFQFQHKSFSPDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[1-(2-fluorobenzyl)-3-piperidinyl]-N,4-dimethyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.25338945
• LogD (pH = 7.4): 1.5929818
• Log P: 1.7286881
• 摩尔折射率: 89.5792 cm^3
• 极化性: 33.05523 Å^3
• 极化表面积: 62.47 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -1.84
• 极化表面积: 62.47 Å^2