3-[(4-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide

• ChemBase编号: 723351
• 分子式: C15H17FN4OS
• 平均质量: 320.3850832
• 单一同位素质量: 320.1107104
• SMILES: C(=O)(Nc1scnn1)N1CC(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCCN(C1)C(=O)Nc1nncs1
• InChI: InChI=1S/C15H17FN4OS/c16-13-5-3-11(4-6-13)8-12-2-1-7-20(9-12)15(21)18-14-19-17-10-22-14/h3-6,10,12H,1-2,7-9H2,(H,18,19,21)
• InChIKey: DCOMEGWOOGXUMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-N-(1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide
• 别名: 3-(4-fluorobenzyl)-N-1,3,4-thiadiazol-2-ylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.207062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.720464
• LogD (pH = 7.4): 2.7198296
• Log P: 2.7204723
• 摩尔折射率: 85.7216 cm^3
• 极化性: 31.089136 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.69
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3