2-(5-acetylthiophen-3-yl)-1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 506620
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2cc(sc2)C(=O)C)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C21H27N3O2S/c1-15(25)19-11-17(14-27-19)12-20(26)23-8-5-18(6-9-23)21-22-7-10-24(21)13-16-3-2-4-16/h7,10-11,14,16,18H,2-6,8-9,12-13H2,1H3
• InChIKey: GYKWNKWDEKLIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-[4-(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-oxoethyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7646992
• LogD (pH = 7.4): 2.4145339
• Log P: 2.4450514
• 摩尔折射率: 106.9053 cm^3
• 极化性: 40.91906 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.79
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6