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

• ChemBase编号: 713893
• 分子式: C24H27N3O3S
• 平均质量: 437.55448
• 单一同位素质量: 437.17731274
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)S(=O)(=O)c1c(C)nn(c1C)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H27N3O3S/c1-17-24(18(2)26(3)25-17)31(29,30)27-15-7-10-22(16-27)23(28)21-13-11-20(12-14-21)19-8-5-4-6-9-19/h4-6,8-9,11-14,22H,7,10,15-16H2,1-3H3
• InChIKey: UAMCTAAUPPAJPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.23272
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4157698
• LogD (pH = 7.4): 3.4159012
• Log P: 3.4159029
• 摩尔折射率: 133.8351 cm^3
• 极化性: 48.615665 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: 4.45
• LOG S: -4.83
• 极化表面积: 72.27 Å^2
• 可自由旋转的化学键: 4