3-(3-fluorophenyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazin-2-one

• ChemBase编号: 627018
• 分子式: C17H18FN3O2S
• 平均质量: 347.4071232
• 单一同位素质量: 347.11037605
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)C(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)C(=O)CCc1scnc1C
• InChI: InChI=1S/C17H18FN3O2S/c1-11-14(24-10-20-11)5-6-15(22)21-8-7-19-17(23)16(21)12-3-2-4-13(18)9-12/h2-4,9-10,16H,5-8H2,1H3,(H,19,23)
• InChIKey: VLUANFDDFKUFDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.999505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4205645
• LogD (pH = 7.4): 1.4208926
• Log P: 1.4208978
• 摩尔折射率: 88.729 cm^3
• 极化性: 33.77802 Å^3
• 极化表面积: 62.3 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: 0.4
• LOG S: -2.08
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4