6-(3-hydroxyazetidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 545659
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(C1)O
• Canonical SMILES: OC1CN(C1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C17H20N4O2/c22-15-11-21(12-15)16-7-6-13(10-20-16)17(23)19-9-3-5-14-4-1-2-8-18-14/h1-2,4,6-8,10,15,22H,3,5,9,11-12H2,(H,19,23)
• InChIKey: QVQUYERZBOBDGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-hydroxyazetidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(3-hydroxyazetidin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(3-hydroxyazetidin-1-yl)-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.375362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.71668184
• LogD (pH = 7.4): 0.84272707
• Log P: 0.8444778
• 摩尔折射率: 87.9997 cm^3
• 极化性: 33.04667 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -1.67
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6