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

• ChemBase编号: 554019
• 分子式: C18H19ClF3N3O3S
• 平均质量: 449.8749696
• 单一同位素质量: 449.07877482
• SMILES: S(=O)(=O)(c1c(n(nc1C)C)Cl)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C18H19ClF3N3O3S/c1-11-16(17(19)24(2)23-11)29(27,28)25-8-4-6-13(10-25)15(26)12-5-3-7-14(9-12)18(20,21)22/h3,5,7,9,13H,4,6,8,10H2,1-2H3
• InChIKey: ZCQCVJMYMJVTIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.104212
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7660017
• LogD (pH = 7.4): 2.7660196
• Log P: 2.7660198
• 摩尔折射率: 114.3288 cm^3
• 极化性: 39.163937 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: 3.75
• LOG S: -5.17
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 3