ethyl 3-[(3-methoxyphenyl)methyl]-1-(oxane-4-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 726915
• 分子式: C22H31NO5
• 平均质量: 389.48524
• 单一同位素质量: 389.2202231
• SMILES: C1(CN(C(=O)C2CCOCC2)CCC1)(C(=O)OCC)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C1CCOCC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H31NO5/c1-3-28-21(25)22(15-17-6-4-7-19(14-17)26-2)10-5-11-23(16-22)20(24)18-8-12-27-13-9-18/h4,6-7,14,18H,3,5,8-13,15-16H2,1-2H3
• InChIKey: IJHVXJJBMDVHJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(oxane-4-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-methoxyphenyl)methyl]-1-(oxane-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-methoxybenzyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.546504
• LogD (pH = 7.4): 2.5465055
• Log P: 2.5465055
• 摩尔折射率: 106.4158 cm^3
• 极化性: 41.692192 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: 2.17
• LOG S: -2.21
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4