2-hydroxy-4-(methylsulfanyl)-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 771919
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)C(CCSC)O)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCC(CC1)c1nccn1C(C)C)O
• InChI: InChI=1S/C16H27N3O2S/c1-12(2)19-10-7-17-15(19)13-4-8-18(9-5-13)16(21)14(20)6-11-22-3/h7,10,12-14,20H,4-6,8-9,11H2,1-3H3
• InChIKey: HXIJJAHEZFCFHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(methylsulfanyl)-1-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 2-hydroxy-1-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-4-(methylsulfanyl)butan-1-one
• 别名: 1-[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-4-(methylthio)-1-oxobutan-2-ol

理论计算性质

JChem

• Acid pKa: 13.1447735
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.42243248
• LogD (pH = 7.4): 1.0622982
• Log P: 1.0913643
• 摩尔折射率: 90.7999 cm^3
• 极化性: 35.168556 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.35
• LOG S: -2.73
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6