1-[(4-chlorophenyl)methyl]-N-(2-hydroxyethyl)-6-oxo-N-propylpiperidine-3-carboxamide

• ChemBase编号: 675087
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1(C(=O)CCC(C(=O)N(CCO)CCC)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCCN(C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)CCO
• InChI: InChI=1S/C18H25ClN2O3/c1-2-9-20(10-11-22)18(24)15-5-8-17(23)21(13-15)12-14-3-6-16(19)7-4-14/h3-4,6-7,15,22H,2,5,8-13H2,1H3
• InChIKey: OGFYDFKXWCCMCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6254424
• LogD (pH = 7.4): 1.6254431
• Log P: 1.6254431
• 摩尔折射率: 94.4394 cm^3
• 极化性: 36.623837 Å^3
• 极化表面积: 60.85 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: 1.91
• LOG S: -3.4
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7