4-[(2-fluorophenyl)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 613326
• 分子式: C16H19FN4OS
• 平均质量: 334.4116632
• 单一同位素质量: 334.12636047
• SMILES: n1c(NC(=O)N2CCC(Cc3c(F)cccc3)CC2)snc1C
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1F)Nc1snc(n1)C
• InChI: InChI=1S/C16H19FN4OS/c1-11-18-15(23-20-11)19-16(22)21-8-6-12(7-9-21)10-13-4-2-3-5-14(13)17/h2-5,12H,6-10H2,1H3,(H,18,19,20,22)
• InChIKey: ISXZPBOJCDVKSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• 别名: 4-(2-fluorobenzyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.235428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7387068
• LogD (pH = 7.4): 3.7381084
• Log P: 3.7387204
• 摩尔折射率: 90.1135 cm^3
• 极化性: 32.77101 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: 3.16
• LOG S: -4.34
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3