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

• ChemBase编号: 486035
• 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)CCSCC)CCC1
• Canonical SMILES: CCSCCC(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H24N4OS2/c1-2-23-9-5-16(22)20-7-3-4-14(10-20)17-18-6-8-21(17)11-15-12-24-13-19-15/h6,8,12-14H,2-5,7,9-11H2,1H3
• InChIKey: YGFGEWHQMJSAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethylsulfanyl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(ethylsulfanyl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[3-(ethylthio)propanoyl]-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): 1.2057979
• LogD (pH = 7.4): 1.8210253
• Log P: 1.8468553
• 摩尔折射率: 99.3715 cm^3
• 极化性: 38.24086 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.98
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7