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

• ChemBase编号: 532691
• 分子式: C23H25N3O3S
• 平均质量: 423.5279
• 单一同位素质量: 423.16166268
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3S/c1-16-23(17(2)25-24-16)30(28,29)26-14-6-9-21(15-26)22(27)20-12-10-19(11-13-20)18-7-4-3-5-8-18/h3-5,7-8,10-13,21H,6,9,14-15H2,1-2H3,(H,24,25)
• InChIKey: VIEJYFLCGXMKFK-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-phenylbenzoyl)piperidine
• IUPAC传统名: 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-3-(4-phenylbenzoyl)piperidine
• 别名: 4-biphenylyl{1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinyl}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): 3.2920442
• LogD (pH = 7.4): 3.292114
• Log P: 3.2922268
• 摩尔折射率: 118.6191 cm^3
• 极化性: 46.85419 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: 4.44
• LOG S: -5.0
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4