3-[3-(trifluoromethyl)benzoyl]-1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine

• ChemBase编号: 631551
• 分子式: C19H22F3N3O3S
• 平均质量: 429.4564896
• 单一同位素质量: 429.13339724
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O3S/c1-12-18(13(2)24(3)23-12)29(27,28)25-9-5-7-15(11-25)17(26)14-6-4-8-16(10-14)19(20,21)22/h4,6,8,10,15H,5,7,9,11H2,1-3H3
• InChIKey: FXRKPGOTZYTHRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.10422
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6463928
• LogD (pH = 7.4): 2.6465242
• Log P: 2.6465259
• 摩尔折射率: 114.6726 cm^3
• 极化性: 38.8759 Å^3
• 极化表面积: 72.27 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: 3.57
• LOG S: -4.83
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3