2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase编号: 316332
• 分子式: C16H17F3N4O3S
• 平均质量: 402.3913896
• 单一同位素质量: 402.09734608
• SMILES: N1(C(=O)SCC1=O)CC(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(CN1C(=O)CSC1=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N4O3S/c17-16(18,19)10-3-4-12(20-6-10)22-5-1-2-11(7-22)21-13(24)8-23-14(25)9-27-15(23)26/h3-4,6,11H,1-2,5,7-9H2,(H,21,24)
• InChIKey: MXWQPNSSNNYPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• 别名: 2-(2,4-dioxo-1,3-thiazolidin-3-yl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.338851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2825563
• LogD (pH = 7.4): 1.4675851
• Log P: 1.4705914
• 摩尔折射率: 93.0989 cm^3
• 极化性: 34.47725 Å^3
• 极化表面积: 82.61 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: 1.52
• LOG S: -5.09
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4