2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 701396
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: C(=O)(N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)c1ncccc1O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ncccc1O
• InChI: InChI=1S/C21H20N2O3/c24-18-6-3-10-22-20(18)21(26)23-11-9-17(19(25)13-23)16-8-7-14-4-1-2-5-15(14)12-16/h1-8,10,12,17,19,24-25H,9,11,13H2/t17-,19+/m0/s1
• InChIKey: LRZYPOKLUSPZRC-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]carbonyl}pyridin-3-ol

理论计算性质

JChem

• Acid pKa: 7.52118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0454948
• LogD (pH = 7.4): 2.812151
• Log P: 3.049567
• 摩尔折射率: 98.9021 cm^3
• 极化性: 39.070892 Å^3
• 极化表面积: 73.66 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: 2
• Log P: 2.74
• LOG S: -4.08
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2