4-(1H-imidazol-1-yl)-1-(thiophene-3-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 538841
• 分子式: C14H15N3O3S
• 平均质量: 305.3522
• 单一同位素质量: 305.08341236
• SMILES: C1(n2cncc2)(C(=O)O)CCN(C(=O)c2cscc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cscc1)n1cncc1
• InChI: InChI=1S/C14H15N3O3S/c18-12(11-1-8-21-9-11)16-5-2-14(3-6-16,13(19)20)17-7-4-15-10-17/h1,4,7-10H,2-3,5-6H2,(H,19,20)
• InChIKey: QJSOCAHBIMSBRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-(thiophene-3-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(imidazol-1-yl)-1-(thiophene-3-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-(1H-imidazol-1-yl)-1-(3-thienylcarbonyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8501773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15992795
• LogD (pH = 7.4): -0.87894833
• Log P: -0.13105811
• 摩尔折射率: 77.5325 cm^3
• 极化性: 29.179651 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.02
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3