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

• ChemBase编号: 360556
• 分子式: C16H19FN4OS
• 平均质量: 334.4116632
• 单一同位素质量: 334.12636047
• SMILES: n1c(NC(=O)N2CC(Cc3ccc(F)cc3)CCC2)snc1C
• Canonical SMILES: Fc1ccc(cc1)CC1CCCN(C1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C16H19FN4OS/c1-11-18-15(23-20-11)19-16(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,18,19,20,22)
• InChIKey: PDKMMNHDQWNPSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.234949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8116765
• LogD (pH = 7.4): 3.8110776
• Log P: 3.81169
• 摩尔折射率: 90.0365 cm^3
• 极化性: 32.841427 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