3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-{3-[(methylsulfanyl)methyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 458225
• 分子式: C17H22FN3OS
• 平均质量: 335.4394832
• 单一同位素质量: 335.14676156
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C17H22FN3OS/c1-23-11-12-3-2-8-21(10-12)17(22)7-6-16-19-14-5-4-13(18)9-15(14)20-16/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H,19,20)
• InChIKey: AKAJESJXTGZXNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-{3-[(methylsulfanyl)methyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-{3-[(methylsulfanyl)methyl]piperidin-1-yl}propan-1-one
• 别名: 5-fluoro-2-(3-{3-[(methylthio)methyl]piperidin-1-yl}-3-oxopropyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.900875
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2119582
• LogD (pH = 7.4): 2.4450603
• Log P: 2.4491386
• 摩尔折射率: 91.2576 cm^3
• 极化性: 36.24773 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.1
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5