ethyl 4-[(4-methoxyphenyl)methyl]-1-(oxane-4-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 706307
• 分子式: C22H31NO5
• 平均质量: 389.48524
• 单一同位素质量: 389.2202231
• SMILES: N1(C(=O)C2CCOCC2)CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CCOCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H31NO5/c1-3-28-21(25)22(16-17-4-6-19(26-2)7-5-17)10-12-23(13-11-22)20(24)18-8-14-27-15-9-18/h4-7,18H,3,8-16H2,1-2H3
• InChIKey: FQEFBXKSCMLSDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(oxane-4-carbonyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-(oxane-4-carbonyl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.390597
• LogD (pH = 7.4): 2.3905978
• Log P: 2.3905978
• 摩尔折射率: 106.5698 cm^3
• 极化性: 41.692177 Å^3
• 极化表面积: 65.07 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: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.85
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4