1-[(4-chlorophenyl)methyl]-N-ethyl-6-oxo-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 745149
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2ccncc2)CC)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)Cc1ccncc1
• InChI: InChI=1S/C21H24ClN3O2/c1-2-24(13-17-9-11-23-12-10-17)21(27)18-5-8-20(26)25(15-18)14-16-3-6-19(22)7-4-16/h3-4,6-7,9-12,18H,2,5,8,13-15H2,1H3
• InChIKey: KIAFLKCMSDELJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1902192
• LogD (pH = 7.4): 2.2982037
• Log P: 2.2998233
• 摩尔折射率: 106.0788 cm^3
• 极化性: 40.9889 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.91
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5