3-(thiophene-2-carbonyl)piperidine hydrochloride

• ChemBase编号: 143876
• 分子式: C10H14ClNOS
• 平均质量: 231.74226
• 单一同位素质量: 231.04846275
• SMILES: c1cc(sc1)C(=O)C1CCCNC1.Cl
• Canonical SMILES: O=C(c1cccs1)C1CCCNC1.Cl
• InChI: InChI=1S/C10H13NOS.ClH/c12-10(9-4-2-6-13-9)8-3-1-5-11-7-8;/h2,4,6,8,11H,1,3,5,7H2;1H
• InChIKey: RKLBRCSQKBOMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(thiophene-2-carbonyl)piperidine hydrochloride
• IUPAC传统名: 3-(thiophene-2-carbonyl)piperidine hydrochloride
• 别名: Piperidin-3-yl(2-thienyl)methanone hydrochloride

登记号

• MDL号: MFCD11841238
• PubChem SID: 162238093
• PubChem CID: 45595281

理论计算性质

• Acid pKa: 15.400721
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4426888
• LogD (pH = 7.4): -0.22805811
• Log P: 1.7032601
• 摩尔折射率: 53.6283 cm^3
• 极化性: 20.895498 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C10H14ClNOS

详细说明

Sigma Aldrich - CBR00781

Other Notes
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