2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridine-4-carboxamide

• ChemBase编号: 829354
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(c2cc(C(=O)N)ccn2)cc(cc(c1)CCC1NCCCC1)O
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C19H23N3O2/c20-19(24)14-6-8-22-18(12-14)15-9-13(10-17(23)11-15)4-5-16-3-1-2-7-21-16/h6,8-12,16,21,23H,1-5,7H2,(H2,20,24)
• InChIKey: JUXZFPMMUCLSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridine-4-carboxamide
• IUPAC传统名: 2-{3-hydroxy-5-[2-(piperidin-2-yl)ethyl]phenyl}pyridine-4-carboxamide
• 别名: 2-[3-hydroxy-5-(2-piperidin-2-ylethyl)phenyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 9.584485
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6896047
• LogD (pH = 7.4): -0.113252684
• Log P: 1.7017407
• 摩尔折射率: 94.1408 cm^3
• 极化性: 37.439613 Å^3
• 极化表面积: 88.24 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: 3
• Log P: 2.1
• LOG S: -2.79
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 5