1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 680975
• 分子式: C18H20F3N3O3S
• 平均质量: 415.4299096
• 单一同位素质量: 415.11774718
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O3S/c1-11-17(12(2)23-22-11)28(26,27)24-9-3-4-14(10-24)16(25)13-5-7-15(8-6-13)18(19,20)21/h5-8,14H,3-4,9-10H2,1-2H3,(H,22,23)
• InChIKey: MQYNAUVEZSNCOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.984503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5226672
• LogD (pH = 7.4): 2.5227373
• Log P: 2.5228498
• 摩尔折射率: 99.4566 cm^3
• 极化性: 37.136288 Å^3
• 极化表面积: 83.13 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: 5
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.53
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3