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

• ChemBase编号: 671978
• 分子式: C16H18FN5O3
• 平均质量: 347.3442232
• 单一同位素质量: 347.13936768
• SMILES: N1(C(=O)CCC(C(=O)NCc2[nH]c(=O)[nH]n2)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccccc1F)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H18FN5O3/c17-12-4-2-1-3-10(12)8-22-9-11(5-6-14(22)23)15(24)18-7-13-19-16(25)21-20-13/h1-4,11H,5-9H2,(H,18,24)(H2,19,20,21,25)
• InChIKey: NAZHNCLRYBHSGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.4137745
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.10782308
• LogD (pH = 7.4): -0.14434004
• Log P: -0.10733348
• 摩尔折射率: 85.9959 cm^3
• 极化性: 32.599525 Å^3
• 极化表面积: 102.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.3
• LOG S: -1.93
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 5