6-oxo-1-(2-phenylethyl)-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 422139
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: N1(C(=O)CCC(C(=O)NCCc2cnccc2)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCc1cccnc1
• InChI: InChI=1S/C21H25N3O2/c25-20-9-8-19(16-24(20)14-11-17-5-2-1-3-6-17)21(26)23-13-10-18-7-4-12-22-15-18/h1-7,12,15,19H,8-11,13-14,16H2,(H,23,26)
• InChIKey: YKHGKSQKMOKTNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-oxo-1-(2-phenylethyl)-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-(2-phenylethyl)-N-[2-(pyridin-3-yl)ethyl]piperidine-3-carboxamide
• 别名: 6-oxo-1-(2-phenylethyl)-N-[2-(3-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.543317
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6017255
• LogD (pH = 7.4): 1.6913116
• Log P: 1.692617
• 摩尔折射率: 101.1387 cm^3
• 极化性: 39.12491 Å^3
• 极化表面积: 62.3 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: 1.49
• LOG S: -3.55
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7