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

• ChemBase编号: 644702
• 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)NCCCc2cnccc2)C1)CCc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccn1)NCCCc1cccnc1
• InChI: InChI=1S/C21H26N4O2/c26-20-9-8-18(16-25(20)14-10-19-7-1-2-12-23-19)21(27)24-13-4-6-17-5-3-11-22-15-17/h1-3,5,7,11-12,15,18H,4,6,8-10,13-14,16H2,(H,24,27)
• InChIKey: VCFMAMMLJYNGAA-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-3-yl)propyl]piperidine-3-carboxamide
• IUPAC传统名: 6-oxo-1-[2-(pyridin-2-yl)ethyl]-N-[3-(pyridin-3-yl)propyl]piperidine-3-carboxamide
• 别名: 6-oxo-1-[2-(2-pyridinyl)ethyl]-N-[3-(3-pyridinyl)propyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.320061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.81290805
• LogD (pH = 7.4): 0.9474212
• Log P: 0.9493367
• 摩尔折射率: 103.005 cm^3
• 极化性: 40.068356 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: -3.51
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8