2-hydroxy-4-(methylsulfanyl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 517762
• 分子式: C17H24N4O2S2
• 平均质量: 380.52806
• 单一同位素质量: 380.13406803
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(CCSC)O)CC1)Cc1ncsc1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)c1nccn1Cc1cscn1)O
• InChI: InChI=1S/C17H24N4O2S2/c1-24-9-4-15(22)17(23)20-6-2-13(3-7-20)16-18-5-8-21(16)10-14-11-25-12-19-14/h5,8,11-13,15,22H,2-4,6-7,9-10H2,1H3
• InChIKey: FSWIRJYXJZQICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(methylsulfanyl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-hydroxy-4-(methylsulfanyl)-1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}butan-1-one
• 别名: 4-(methylthio)-1-oxo-1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}butan-2-ol

理论计算性质

JChem

• Acid pKa: 13.1447735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1276599
• LogD (pH = 7.4): 0.7553253
• Log P: 0.78271914
• 摩尔折射率: 100.9313 cm^3
• 极化性: 38.888294 Å^3
• 极化表面积: 71.25 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: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.38
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7