3-(3-fluorophenyl)-4-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl}piperazin-2-one

• ChemBase编号: 643183
• 分子式: C16H17FN4O2S2
• 平均质量: 380.4601832
• 单一同位素质量: 380.07769602
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)C(=O)CCSc1sc(nn1)C
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)CCSc1nnc(s1)C
• InChI: InChI=1S/C16H17FN4O2S2/c1-10-19-20-16(25-10)24-8-5-13(22)21-7-6-18-15(23)14(21)11-3-2-4-12(17)9-11/h2-4,9,14H,5-8H2,1H3,(H,18,23)
• InChIKey: HJUWIPAQAKYASC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-4-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl}piperazin-2-one
• IUPAC传统名: 3-(3-fluorophenyl)-4-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoyl}piperazin-2-one
• 别名: 3-(3-fluorophenyl)-4-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propanoyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.523893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.237772
• LogD (pH = 7.4): 1.2377716
• Log P: 1.2377745
• 摩尔折射率: 95.9197 cm^3
• 极化性: 36.050777 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.09
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5