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

• ChemBase编号: 345379
• 分子式: C21H28N2O6S
• 平均质量: 436.52182
• 单一同位素质量: 436.16680763
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)S(=O)(=O)c1c(C)noc1C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H28N2O6S/c1-5-28-20(24)21(14-17-6-8-18(27-4)9-7-17)10-12-23(13-11-21)30(25,26)19-15(2)22-29-16(19)3/h6-9H,5,10-14H2,1-4H3
• InChIKey: DYQOHKNCLRDVOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2746317
• LogD (pH = 7.4): 2.274634
• Log P: 2.274634
• 摩尔折射率: 112.7523 cm^3
• 极化性: 43.927204 Å^3
• 极化表面积: 98.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.31
• 极化表面积: 98.94 Å^2
• 可自由旋转的化学键: 4