2-(2-hydroxyethyl)-3-oxo-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperazine-1-carboxamide

• ChemBase编号: 540779
• 分子式: C14H16F3N3O3S
• 平均质量: 363.3553496
• 单一同位素质量: 363.08644705
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1cc(SC(F)(F)F)ccc1
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C14H16F3N3O3S/c15-14(16,17)24-10-3-1-2-9(8-10)19-13(23)20-6-5-18-12(22)11(20)4-7-21/h1-3,8,11,21H,4-7H2,(H,18,22)(H,19,23)
• InChIKey: GDEGKYCSPLSJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-3-oxo-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperazine-1-carboxamide
• IUPAC传统名: 2-(2-hydroxyethyl)-3-oxo-N-{3-[(trifluoromethyl)sulfanyl]phenyl}piperazine-1-carboxamide
• 别名: 2-(2-hydroxyethyl)-3-oxo-N-{3-[(trifluoromethyl)thio]phenyl}piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6488495
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5984948
• LogD (pH = 7.4): 1.5984926
• Log P: 1.5984949
• 摩尔折射率: 84.1141 cm^3
• 极化性: 31.044065 Å^3
• 极化表面积: 81.67 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: 3
• 质子供体: 3
• Log P: -0.22
• LOG S: -2.97
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5