ethyl 3-[(3-chlorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxylate

• ChemBase编号: 779360
• 分子式: C18H24ClNO4
• 平均质量: 353.84046
• 单一同位素质量: 353.13938593
• SMILES: C1(CN(C(=O)COC)CCC1)(C(=O)OCC)Cc1cc(Cl)ccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)(Cc1cccc(c1)Cl)C(=O)OCC
• InChI: InChI=1S/C18H24ClNO4/c1-3-24-17(22)18(11-14-6-4-7-15(19)10-14)8-5-9-20(13-18)16(21)12-23-2/h4,6-7,10H,3,5,8-9,11-13H2,1-2H3
• InChIKey: IXPPHASZMFHOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(3-chlorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(3-chlorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxylate
• 别名: ethyl 3-(3-chlorobenzyl)-1-(methoxyacetyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.826967
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.713094
• LogD (pH = 7.4): 2.713094
• Log P: 2.713094
• 摩尔折射率: 92.4601 cm^3
• 极化性: 36.26695 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -2.62
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4