2-(2-ethyl-1H-imidazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 745389
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cn2c(ncc2)CC)CC1)Cc1ncsc1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C19H24N6OS/c1-2-17-20-5-9-24(17)12-18(26)23-7-3-15(4-8-23)19-21-6-10-25(19)11-16-13-27-14-22-16/h5-6,9-10,13-15H,2-4,7-8,11-12H2,1H3
• InChIKey: ZUDJQOLSFANYIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6543495
• LogD (pH = 7.4): 0.78050405
• Log P: 0.983156
• 摩尔折射率: 104.0645 cm^3
• 极化性: 39.683636 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.48
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6