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

• ChemBase编号: 792035
• 分子式: C17H24N4OS2
• 平均质量: 364.52866
• 单一同位素质量: 364.13915341
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CSC(C)C)CCC1
• Canonical SMILES: CC(SCC(=O)N1CCCC(C1)c1nccn1Cc1cscn1)C
• InChI: InChI=1S/C17H24N4OS2/c1-13(2)24-11-16(22)20-6-3-4-14(8-20)17-18-5-7-21(17)9-15-10-23-12-19-15/h5,7,10,12-14H,3-4,6,8-9,11H2,1-2H3
• InChIKey: RITLBCOXPJUHAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0740265
• LogD (pH = 7.4): 1.6892536
• Log P: 1.7150837
• 摩尔折射率: 99.2385 cm^3
• 极化性: 38.244587 Å^3
• 极化表面积: 51.02 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: 1.44
• LOG S: -3.09
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6