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

• ChemBase编号: 522117
• 分子式: C20H27N3O4S
• 平均质量: 405.51108
• 单一同位素质量: 405.17222736
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(C(=O)OCC)(Cc2ccccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O4S/c1-4-27-19(24)20(13-17-9-6-5-7-10-17)11-8-12-23(14-20)28(25,26)18-15(2)21-22-16(18)3/h5-7,9-10H,4,8,11-14H2,1-3H3,(H,21,22)
• InChIKey: YYXNKGRXCBHNMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.983937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5276687
• LogD (pH = 7.4): 2.5277386
• Log P: 2.5278513
• 摩尔折射率: 108.3805 cm^3
• 极化性: 42.182095 Å^3
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.86
• LOG S: -3.56
• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 4