ethyl 4-[(4-methoxyphenyl)methyl]-1-(oxolane-2-carbonyl)piperidine-4-carboxylate

• ChemBase编号: 534086
• 分子式: C21H29NO5
• 平均质量: 375.45866
• 单一同位素质量: 375.20457303
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)C1OCCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CCCO1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H29NO5/c1-3-26-20(24)21(15-16-6-8-17(25-2)9-7-16)10-12-22(13-11-21)19(23)18-5-4-14-27-18/h6-9,18H,3-5,10-15H2,1-2H3
• InChIKey: VGJYXPFJVQUTOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.952875
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4132245
• LogD (pH = 7.4): 2.4132245
• Log P: 2.4132245
• 摩尔折射率: 101.5588 cm^3
• 极化性: 39.85528 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: 2.29
• LOG S: -1.37
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4