2-[2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 574727
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2oc(cc2)CSC)CCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C17H22N4O3S/c1-25-11-13-4-5-14(24-13)17(23)21-7-2-3-12(9-21)16-19-6-8-20(16)10-15(18)22/h4-6,8,12H,2-3,7,9-11H2,1H3,(H2,18,22)
• InChIKey: VCTSTWIKYFMPMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)imidazol-1-yl]acetamide
• 别名: 2-[2-(1-{5-[(methylthio)methyl]-2-furoyl}piperidin-3-yl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.2022295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.337952
• LogD (pH = 7.4): 0.2669021
• Log P: 0.2915285
• 摩尔折射率: 96.6889 cm^3
• 极化性: 36.6114 Å^3
• 极化表面积: 94.36 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: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.84
• 极化表面积: 94.36 Å^2
• 可自由旋转的化学键: 6