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

• ChemBase编号: 328483
• 分子式: C16H19FN4OS
• 平均质量: 334.4116632
• 单一同位素质量: 334.12636047
• SMILES: c1(sc(nn1)C)NC(=O)N1CC(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CC1CCCN(C1)C(=O)Nc1nnc(s1)C
• InChI: InChI=1S/C16H19FN4OS/c1-11-19-20-15(23-11)18-16(22)21-8-2-3-13(10-21)9-12-4-6-14(17)7-5-12/h4-7,13H,2-3,8-10H2,1H3,(H,18,20,22)
• InChIKey: IURZNGZHMLNVBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.306672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8435292
• LogD (pH = 7.4): 2.843026
• Log P: 2.843537
• 摩尔折射率: 90.1623 cm^3
• 极化性: 32.83863 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: 3.02
• LOG S: -4.22
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3