5-hydroxy-N-(1-propylpyrrolidin-3-yl)pyridine-2-carboxamide

• ChemBase编号: 703260
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C(=O)(NC1CN(CC1)CCC)c1ncc(cc1)O
• Canonical SMILES: CCCN1CCC(C1)NC(=O)c1ccc(cn1)O
• InChI: InChI=1S/C13H19N3O2/c1-2-6-16-7-5-10(9-16)15-13(18)12-4-3-11(17)8-14-12/h3-4,8,10,17H,2,5-7,9H2,1H3,(H,15,18)
• InChIKey: NQTCVAIEOHHMIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-(1-propylpyrrolidin-3-yl)pyridine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-(1-propylpyrrolidin-3-yl)pyridine-2-carboxamide
• 别名: 5-hydroxy-N-(1-propylpyrrolidin-3-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.690277
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9192226
• LogD (pH = 7.4): -0.27271527
• Log P: -0.030518832
• 摩尔折射率: 69.3434 cm^3
• 极化性: 26.571802 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -1.96
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4