6-oxo-1-(2-phenylethyl)-N-propyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 746651
• 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(Cc2ccncc2)CCC)C1)CCc1ccccc1
• Canonical SMILES: CCCN(C(=O)C1CCC(=O)N(C1)CCc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O2/c1-2-15-26(17-20-10-13-24-14-11-20)23(28)21-8-9-22(27)25(18-21)16-12-19-6-4-3-5-7-19/h3-7,10-11,13-14,21H,2,8-9,12,15-18H2,1H3
• InChIKey: VKGZMYYMSORINA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(2-phenylethyl)-N-propyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(2-phenylethyl)-N-propyl-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 6-oxo-1-(2-phenylethyl)-N-propyl-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): 2.397358
• LogD (pH = 7.4): 2.5053427
• Log P: 2.5069623
• 摩尔折射率: 110.553 cm^3
• 极化性: 42.808075 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