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

• ChemBase编号: 524244
• 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)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H25FN4OS/c20-14-1-2-16-17(13-14)22-18(21-16)3-4-19(25)24-9-7-23(8-10-24)15-5-11-26-12-6-15/h1-2,13,15H,3-12H2,(H,21,22)
• InChIKey: GWTYYNKADJZSDA-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-(thian-4-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[4-(thian-4-yl)piperazin-1-yl]propan-1-one
• 别名: 5-fluoro-2-{3-oxo-3-[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]propyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.900919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.92178
• LogD (pH = 7.4): 1.0621608
• Log P: 1.6903228
• 摩尔折射率: 102.6377 cm^3
• 极化性: 40.73078 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: 2.5
• LOG S: -4.08
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4