ethyl 4-[(4-chlorophenyl)methyl]-1-propylpiperidine-4-carboxylate

• ChemBase编号: 766501
• 分子式: C18H26ClNO2
• 平均质量: 323.85754
• 单一同位素质量: 323.16520676
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(CC1)CCC
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CCC)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H26ClNO2/c1-3-11-20-12-9-18(10-13-20,17(21)22-4-2)14-15-5-7-16(19)8-6-15/h5-8H,3-4,9-14H2,1-2H3
• InChIKey: DDDIOEMQHGZTFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2568662
• LogD (pH = 7.4): 2.9083211
• Log P: 4.3837442
• 摩尔折射率: 91.1621 cm^3
• 极化性: 35.847713 Å^3
• 极化表面积: 29.54 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: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -3.13
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3