N-(1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 854413
• 分子式: C16H20FN5O3S
• 平均质量: 381.4251032
• 单一同位素质量: 381.12708875
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccc(cc1)F)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C16H20FN5O3S/c1-26(24,25)19-14-6-8-21(9-7-14)16(23)15-11-22(20-18-15)10-12-2-4-13(17)5-3-12/h2-5,11,14,19H,6-10H2,1H3
• InChIKey: ARORXUYFHRUMGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)methanesulfonamide
• 别名: N-(1-{[1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.52409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09631057
• LogD (pH = 7.4): 0.09628213
• Log P: 0.09631105
• 摩尔折射率: 105.0738 cm^3
• 极化性: 35.92325 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.02
• LOG S: -2.42
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 4