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

• ChemBase编号: 670730
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1(C(=O)NCCCc2cnccc2)ncccc1O
• Canonical SMILES: O=C(c1ncccc1O)NCCCc1cccnc1
• InChI: InChI=1S/C14H15N3O2/c18-12-6-3-8-16-13(12)14(19)17-9-2-5-11-4-1-7-15-10-11/h1,3-4,6-8,10,18H,2,5,9H2,(H,17,19)
• InChIKey: UJJBVEUIXZLXTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.704608
• LogD (pH = 7.4): 1.5712677
• Log P: 1.8022053
• Acid pKa: 7.5453224
• 摩尔折射率: 71.2968 cm^3
• 极化性: 27.101542 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -1.4
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5