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

• ChemBase编号: 541248
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CCC(C(=O)NCCCc2ncccc2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCCc1ccccn1
• InChI: InChI=1S/C21H26N4O2/c26-20-10-9-17(16-25(20)15-11-19-7-2-4-13-23-19)21(27)24-14-5-8-18-6-1-3-12-22-18/h1-4,6-7,12-13,17H,5,8-11,14-16H2,(H,24,27)
• InChIKey: GHWZEVGWIQZEKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.323225
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.731901
• LogD (pH = 7.4): 0.82203585
• Log P: 0.8232527
• 摩尔折射率: 102.5812 cm^3
• 极化性: 40.068825 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -3.76
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8