1-cyclopentyl-6-oxo-N-(pyridin-3-yl)piperidine-3-carboxamide

• ChemBase编号: 338688
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: N1(CC(C(=O)Nc2cnccc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)Nc1cccnc1
• InChI: InChI=1S/C16H21N3O2/c20-15-8-7-12(11-19(15)14-5-1-2-6-14)16(21)18-13-4-3-9-17-10-13/h3-4,9-10,12,14H,1-2,5-8,11H2,(H,18,21)
• InChIKey: LKSHQUUZNMVYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-6-oxo-N-(pyridin-3-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-6-oxo-N-(pyridin-3-yl)piperidine-3-carboxamide
• 别名: 1-cyclopentyl-6-oxo-N-3-pyridinyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.553279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.010087
• LogD (pH = 7.4): 1.0382419
• Log P: 1.0386187
• 摩尔折射率: 80.3751 cm^3
• 极化性: 30.644794 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.76
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3