1-{4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 572163
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)C)CC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C16H19N3O2S/c1-11(20)14-9-13(10-22-14)16(21)19-6-3-12(4-7-19)15-17-5-8-18(15)2/h5,8-10,12H,3-4,6-7H2,1-2H3
• InChIKey: XRADNFPDKBDCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.763559
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.54384995
• LogD (pH = 7.4): 1.2071066
• Log P: 1.2397401
• 摩尔折射率: 86.3109 cm^3
• 极化性: 32.265026 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.11
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3