6-oxo-1-(2-phenylethyl)-N-propyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 849050
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2cnccc2)CCC)C1)CCc1ccccc1
• Canonical SMILES: CCCN(C(=O)C1CCC(=O)N(C1)CCc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C23H29N3O2/c1-2-14-26(17-20-9-6-13-24-16-20)23(28)21-10-11-22(27)25(18-21)15-12-19-7-4-3-5-8-19/h3-9,13,16,21H,2,10-12,14-15,17-18H2,1H3
• InChIKey: HEYRSJWDWIWPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(2-phenylethyl)-N-propyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(2-phenylethyl)-N-propyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 6-oxo-1-(2-phenylethyl)-N-propyl-N-(3-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4346874
• LogD (pH = 7.4): 2.5059526
• Log P: 2.5069623
• 摩尔折射率: 110.553 cm^3
• 极化性: 42.808334 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.73
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 8