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

• ChemBase编号: 590524
• 分子式: C20H26ClNO4
• 平均质量: 379.87774
• 单一同位素质量: 379.155036
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1)C1OCCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C1CCCO1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H26ClNO4/c1-2-25-19(24)20(14-15-5-7-16(21)8-6-15)9-11-22(12-10-20)18(23)17-4-3-13-26-17/h5-8,17H,2-4,9-14H2,1H3
• InChIKey: HKRXTTLYMKQDKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.952875
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1749403
• LogD (pH = 7.4): 3.1749403
• Log P: 3.1749403
• 摩尔折射率: 99.9004 cm^3
• 极化性: 39.216274 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -2.37
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4