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

• ChemBase编号: 756610
• 分子式: C15H17FN4OS
• 平均质量: 320.3850832
• 单一同位素质量: 320.1107104
• SMILES: C(=O)(N1C(c2cc(F)ccc2)CCCC1)Nc1nc(ns1)C
• Canonical SMILES: Fc1cccc(c1)C1CCCCN1C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C15H17FN4OS/c1-10-17-14(22-19-10)18-15(21)20-8-3-2-7-13(20)11-5-4-6-12(16)9-11/h4-6,9,13H,2-3,7-8H2,1H3,(H,17,18,19,21)
• InChIKey: QSGVIGWOGMEOHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.219594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6399405
• LogD (pH = 7.4): 3.6393197
• Log P: 3.6399543
• 摩尔折射率: 85.1517 cm^3
• 极化性: 31.011572 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.91
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2