1-[2-hydroxy-4-(methylsulfanyl)butanoyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 783395
• 分子式: C14H21N3O4S
• 平均质量: 327.39924
• 单一同位素质量: 327.12527717
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)C(CCSC)O)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)(C(=O)O)n1cncc1)O
• InChI: InChI=1S/C14H21N3O4S/c1-22-9-2-11(18)12(19)16-6-3-14(4-7-16,13(20)21)17-8-5-15-10-17/h5,8,10-11,18H,2-4,6-7,9H2,1H3,(H,20,21)
• InChIKey: PCZSIUJLYJYQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-4-(methylsulfanyl)butanoyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-hydroxy-4-(methylsulfanyl)butanoyl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[2-hydroxy-4-(methylthio)butanoyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6395798
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3956622
• LogD (pH = 7.4): -2.1123526
• Log P: -1.3712317
• 摩尔折射率: 83.041 cm^3
• 极化性: 32.171898 Å^3
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -2.99
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6