1-[(4-chlorophenyl)methyl]-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 641893
• 分子式: C21H23ClN2O3
• 平均质量: 386.87192
• 单一同位素质量: 386.13972029
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCOc1ccccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCCOc1ccccc1
• InChI: InChI=1S/C21H23ClN2O3/c22-18-9-6-16(7-10-18)14-24-15-17(8-11-20(24)25)21(26)23-12-13-27-19-4-2-1-3-5-19/h1-7,9-10,17H,8,11-15H2,(H,23,26)
• InChIKey: RDYAUFYVBCTZSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-6-oxo-N-(2-phenoxyethyl)piperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-6-oxo-N-(2-phenoxyethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.831275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8565881
• LogD (pH = 7.4): 2.8565881
• Log P: 2.8565884
• 摩尔折射率: 104.53 cm^3
• 极化性: 40.731182 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.45
• LOG S: -4.25
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7