1-{5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazole-2-carbonyl}piperidine-3-carboxylic acid

• ChemBase编号: 37737
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: s1c(nnc1C(=O)Nc1ccc(cc1)C)C(=O)N1CC(CCC1)C(=O)O
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1nnc(s1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H18N4O4S/c1-10-4-6-12(7-5-10)18-13(22)14-19-20-15(26-14)16(23)21-8-2-3-11(9-21)17(24)25/h4-7,11H,2-3,8-9H2,1H3,(H,18,22)(H,24,25)
• InChIKey: CGPQJYDKNPAQEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazole-2-carbonyl}piperidine-3-carboxylic acid
• IUPAC传统名: 1-{5-[(4-methylphenyl)carbamoyl]-1,3,4-thiadiazole-2-carbonyl}piperidine-3-carboxylic acid
• 别名: 1-[(5-{[(4-Methylphenyl)amino]carbonyl}-1,3,4-thia diazol-2-yl)carbonyl]piperidine-3-carboxylic acid

登记号

• MDL号: MFCD12028243
• PubChem SID: 161001044
• PubChem CID: 25220617

理论计算性质

• Acid pKa: 3.2938943
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5529879
• LogD (pH = 7.4): -1.7947261
• Log P: 1.6356984
• 摩尔折射率: 98.018 cm^3
• 极化性: 35.49132 Å^3
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false