2-chloro-N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]acetamide

• ChemBase编号: 251628
• 分子式: C19H21ClN2O2S
• 平均质量: 376.90024
• 单一同位素质量: 376.1012266
• SMILES: c1(c(sc(c1C)c1ccccc1)NC(=O)CCl)C(=O)N1CCCCC1
• Canonical SMILES: ClCC(=O)Nc1sc(c(c1C(=O)N1CCCCC1)C)c1ccccc1
• InChI: InChI=1S/C19H21ClN2O2S/c1-13-16(19(24)22-10-6-3-7-11-22)18(21-15(23)12-20)25-17(13)14-8-4-2-5-9-14/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,21,23)
• InChIKey: PEBPXUOLRVUGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]acetamide
• IUPAC传统名: 2-chloro-N-[4-methyl-5-phenyl-3-(piperidine-1-carbonyl)thiophen-2-yl]acetamide
• 别名: 2-chloro-N-[4-methyl-5-phenyl-3-(piperidin-1-ylcarbonyl)thien-2-yl]acetamide

登记号

• MDL号: MFCD08261059
• PubChem SID: 164307538
• PubChem CID: 9533932

理论计算性质

• Acid pKa: 10.097691
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.650439
• LogD (pH = 7.4): 4.6496224
• Log P: 4.6504493
• 摩尔折射率: 102.9152 cm^3
• 极化性: 39.72186 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 329 - 331°C
• 疏水性(logP): 3.986

产品相关信息

• 纯度: 95%