5-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

• ChemBase编号: 551484
• 分子式: C11H14ClN3O2
• 平均质量: 255.70076
• 单一同位素质量: 255.07745438
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1ncc(cc1)Cl
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccc(cn1)Cl
• InChI: InChI=1S/C11H14ClN3O2/c12-7-1-2-9(14-5-7)11(17)15-8-3-4-13-6-10(8)16/h1-2,5,8,10,13,16H,3-4,6H2,(H,15,17)/t8-,10-/m1/s1
• InChIKey: CTGUPCXQVYRXDN-PSASIEDQSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-[(3R,4R)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
• 别名: 5-chloro-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.037306
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3840027
• LogD (pH = 7.4): -2.2145414
• Log P: -0.22675174
• 摩尔折射率: 63.5625 cm^3
• 极化性: 24.851 Å^3
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.1
• LOG S: -2.29
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 2