4-(hydroxymethyl)-N-[3-(pyridin-3-yl)propyl]pyridine-2-carboxamide

• ChemBase编号: 773816
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: C(=O)(c1nccc(c1)CO)NCCCc1cnccc1
• Canonical SMILES: OCc1ccnc(c1)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C15H17N3O2/c19-11-13-5-8-17-14(9-13)15(20)18-7-2-4-12-3-1-6-16-10-12/h1,3,5-6,8-10,19H,2,4,7,11H2,(H,18,20)
• InChIKey: JUALOWSTFKPMFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-N-[3-(pyridin-3-yl)propyl]pyridine-2-carboxamide
• IUPAC传统名: 4-(hydroxymethyl)-N-[3-(pyridin-3-yl)propyl]pyridine-2-carboxamide
• 别名: 4-(hydroxymethyl)-N-(3-pyridin-3-ylpropyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.224309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5959514
• LogD (pH = 7.4): 0.6870895
• Log P: 0.6884209
• 摩尔折射率: 76.1318 cm^3
• 极化性: 28.945421 Å^3
• 极化表面积: 75.11 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: -0.27
• LOG S: -0.96
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6