3-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 729901
• 分子式: C16H17FN4O2S
• 平均质量: 348.3951832
• 单一同位素质量: 348.10562502
• SMILES: c1(NC(=O)CCN2C(C(=O)NCC2)c2cc(F)ccc2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCNC(=O)C1c1cccc(c1)F
• InChI: InChI=1S/C16H17FN4O2S/c17-12-3-1-2-11(10-12)14-15(23)18-5-8-21(14)7-4-13(22)20-16-19-6-9-24-16/h1-3,6,9-10,14H,4-5,7-8H2,(H,18,23)(H,19,20,22)
• InChIKey: GMLROASJJRVEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.763979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.320764
• LogD (pH = 7.4): 1.4821413
• Log P: 1.4848334
• 摩尔折射率: 89.1399 cm^3
• 极化性: 33.560284 Å^3
• 极化表面积: 74.33 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: 2
• Log P: 2.17
• LOG S: -3.6
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5