5-fluoro-2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole

• ChemBase编号: 520326
• 分子式: C19H20FN3O2S
• 平均质量: 373.4444032
• 单一同位素质量: 373.12602612
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)c2oc(cc2)CSC)CC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(CC1)c1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C19H20FN3O2S/c1-26-11-14-3-5-17(25-14)19(24)23-8-6-12(7-9-23)18-21-15-4-2-13(20)10-16(15)22-18/h2-5,10,12H,6-9,11H2,1H3,(H,21,22)
• InChIKey: KUSLGBQWRHLMSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)-1H-1,3-benzodiazole
• 别名: 5-fluoro-2-(1-{5-[(methylthio)methyl]-2-furoyl}-4-piperidinyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.831938
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5768933
• LogD (pH = 7.4): 2.7848215
• Log P: 2.7883344
• 摩尔折射率: 100.2115 cm^3
• 极化性: 38.827385 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.26
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4