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

• ChemBase编号: 344769
• 分子式: C15H17ClN4OS
• 平均质量: 336.83968
• 单一同位素质量: 336.08115986
• SMILES: n1c(NC(=O)N2CC(c3ccc(cc3)Cl)CCC2)snc1C
• Canonical SMILES: Clc1ccc(cc1)C1CCCN(C1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C15H17ClN4OS/c1-10-17-14(22-19-10)18-15(21)20-8-2-3-12(9-20)11-4-6-13(16)7-5-11/h4-7,12H,2-3,8-9H2,1H3,(H,17,18,19,21)
• InChIKey: XUWUSIMDWOVAJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.234378
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8086548
• LogD (pH = 7.4): 3.808055
• Log P: 3.8086684
• 摩尔折射率: 90.0239 cm^3
• 极化性: 33.19314 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: 3.35
• LOG S: -4.52
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2