ethyl 4-[(4-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 566129
• 分子式: C20H23ClN2O4
• 平均质量: 390.86062
• 单一同位素质量: 390.13463491
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(Cc3ccc(Cl)cc3)CC2)c(nco1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ocnc1C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H23ClN2O4/c1-3-26-19(25)20(12-15-4-6-16(21)7-5-15)8-10-23(11-9-20)18(24)17-14(2)22-13-27-17/h4-7,13H,3,8-12H2,1-2H3
• InChIKey: ONTBUNYWCCXJPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(4-methyl-1,3-oxazole-5-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5787451
• LogD (pH = 7.4): 2.5787451
• Log P: 2.5787451
• 摩尔折射率: 102.0096 cm^3
• 极化性: 39.052345 Å^3
• 极化表面积: 72.64 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.6
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 4