3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 553202
• 分子式: C19H25FN4OS
• 平均质量: 376.4914032
• 单一同位素质量: 376.17331066
• SMILES: n1c([nH]c2c1cc(cc2)F)CCC(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H25FN4OS/c20-14-1-2-16-17(13-14)22-18(21-16)3-4-19(25)24-7-5-15(6-8-24)23-9-11-26-12-10-23/h1-2,13,15H,3-12H2,(H,21,22)
• InChIKey: WGFVAIWPCUFLIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 5-fluoro-2-[3-oxo-3-(4-thiomorpholin-4-ylpiperidin-1-yl)propyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.901096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8197962
• LogD (pH = 7.4): 0.14224656
• Log P: 1.3785079
• 摩尔折射率: 102.9457 cm^3
• 极化性: 40.731583 Å^3
• 极化表面积: 52.23 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: 2.45
• LOG S: -4.04
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4