1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 720884
• 分子式: C17H20FN5O2S
• 平均质量: 377.4364032
• 单一同位素质量: 377.13217413
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCSc1ncn[nH]1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCCSc1ncn[nH]1
• InChI: InChI=1S/C17H20FN5O2S/c18-14-4-2-1-3-12(14)9-23-10-13(5-6-15(23)24)16(25)19-7-8-26-17-20-11-21-22-17/h1-4,11,13H,5-10H2,(H,19,25)(H,20,21,22)
• InChIKey: CGYRXJJHJXOJSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-6-oxo-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-fluorobenzyl)-6-oxo-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.71
• LOG S: -2.56
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 98.7753 cm^3
• 极化性: 36.928246 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.407513
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2181402
• LogD (pH = 7.4): 0.9363853
• Log P: 1.2233628