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

• ChemBase编号: 359007
• 分子式: C18H26ClNO3
• 平均质量: 339.85694
• 单一同位素质量: 339.16012138
• SMILES: C1(C(=O)OCC)(CCN(Cc2ccc(Cl)cc2)CC1)CCOC
• Canonical SMILES: COCCC1(CCN(CC1)Cc1ccc(cc1)Cl)C(=O)OCC
• InChI: InChI=1S/C18H26ClNO3/c1-3-23-17(21)18(10-13-22-2)8-11-20(12-9-18)14-15-4-6-16(19)7-5-15/h4-7H,3,8-14H2,1-2H3
• InChIKey: QJIQYHGCBIIBBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3011435
• LogD (pH = 7.4): 2.9422324
• Log P: 3.3015308
• 摩尔折射率: 93.087 cm^3
• 极化性: 36.545753 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -2.71
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5