4-(1H-imidazol-2-yl)-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidine

• ChemBase编号: 862394
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)c(c(sc1)C)c1ccccc1
• Canonical SMILES: O=C(c1csc(c1c1ccccc1)C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C20H21N3OS/c1-14-18(15-5-3-2-4-6-15)17(13-25-14)20(24)23-11-7-16(8-12-23)19-21-9-10-22-19/h2-6,9-10,13,16H,7-8,11-12H2,1H3,(H,21,22)
• InChIKey: VUMQZQVASZQPMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-2-yl)-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidine
• IUPAC传统名: 4-(1H-imidazol-2-yl)-1-(5-methyl-4-phenylthiophene-3-carbonyl)piperidine
• 别名: 4-(1H-imidazol-2-yl)-1-[(5-methyl-4-phenyl-3-thienyl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8508074
• LogD (pH = 7.4): 3.5738163
• Log P: 3.6190631
• 摩尔折射率: 101.4198 cm^3
• 极化性: 39.41992 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.79
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3