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

• ChemBase编号: 761671
• 分子式: C21H28N2O5S
• 平均质量: 420.52242
• 单一同位素质量: 420.17189301
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CC(C(=O)OCC)(Cc2c(C)cccc2)CCC1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)S(=O)(=O)c1c(C)noc1C)Cc1ccccc1C
• InChI: InChI=1S/C21H28N2O5S/c1-5-27-20(24)21(13-18-10-7-6-9-15(18)2)11-8-12-23(14-21)29(25,26)19-16(3)22-28-17(19)4/h6-7,9-10H,5,8,11-14H2,1-4H3
• InChIKey: IFWOQYZTBJRRHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1016319
• LogD (pH = 7.4): 3.101634
• Log P: 3.101634
• 摩尔折射率: 111.1763 cm^3
• 极化性: 43.14209 Å^3
• 极化表面积: 89.71 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: 7
• 质子供体: 0
• Log P: 4.06
• LOG S: -2.8
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 4