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

• ChemBase编号: 427488
• 分子式: C20H23N3O2S
• 平均质量: 369.48052
• 单一同位素质量: 369.15109799
• SMILES: c1(C(=O)N2CC(Cc3nc4c([nH]3)cccc4)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N3O2S/c1-26-13-15-8-9-18(25-15)20(24)23-10-4-5-14(12-23)11-19-21-16-6-2-3-7-17(16)22-19/h2-3,6-9,14H,4-5,10-13H2,1H3,(H,21,22)
• InChIKey: DNYUXFUMAQNQFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.827973
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6770732
• LogD (pH = 7.4): 2.9081542
• Log P: 2.9121876
• 摩尔折射率: 104.4932 cm^3
• 极化性: 41.003136 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.29
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5