ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 618062
• 分子式: C21H29N3O4S
• 平均质量: 419.53766
• 单一同位素质量: 419.18787742
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1c(C)n[nH]c1C)Cc1ccccc1C
• InChI: InChI=1S/C21H29N3O4S/c1-5-28-20(25)21(13-18-10-7-6-9-15(18)2)11-8-12-24(14-21)29(26,27)19-16(3)22-23-17(19)4/h6-7,9-10H,5,8,11-14H2,1-4H3,(H,22,23)
• InChIKey: NIHKPZHODUTXTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-methylbenzyl)-3-piperidinecarboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 92.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 4.3
• LOG S: -3.58

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.983937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.04109
• LogD (pH = 7.4): 3.0411599
• Log P: 3.0412726
• 摩尔折射率: 113.4217 cm^3
• 极化性: 43.94233 Å^3
• 极化表面积: 92.36 Å^2