1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 642567
• 分子式: C18H19F3N2O4S
• 平均质量: 416.4146696
• 单一同位素质量: 416.10176276
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1c(C)noc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O4S/c1-11-17(12(2)27-22-11)28(25,26)23-9-3-4-14(10-23)16(24)13-5-7-15(8-6-13)18(19,20)21/h5-8,14H,3-4,9-10H2,1-2H3
• InChIKey: CNUICIQSKYRBBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.20019
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.583209
• LogD (pH = 7.4): 2.5832112
• Log P: 2.5832112
• 摩尔折射率: 97.2112 cm^3
• 极化性: 36.387497 Å^3
• 极化表面积: 80.48 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: 6
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.77
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 3