ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate

• ChemBase编号: 865222
• 分子式: C20H28ClNO3
• 平均质量: 365.89422
• 单一同位素质量: 365.17577144
• SMILES: C1(C(=O)OCC)(Cc2c(Cl)cccc2)CCN(CC1)C1CCOCC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCOCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H28ClNO3/c1-2-25-19(23)20(15-16-5-3-4-6-18(16)21)9-11-22(12-10-20)17-7-13-24-14-8-17/h3-6,17H,2,7-15H2,1H3
• InChIKey: VONHFAXOCKFQFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(2-chlorophenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxylate
• 别名: ethyl 4-(2-chlorobenzyl)-1-(tetrahydro-2H-pyran-4-yl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.23625742
• LogD (pH = 7.4): 1.8012872
• Log P: 3.4655998
• 摩尔折射率: 100.365 cm^3
• 极化性: 39.50395 Å^3
• 极化表面积: 38.77 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: 2.94
• LOG S: -2.61
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4