2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 857430
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(C(=O)O)cccn1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1ncccc1C(=O)O
• InChI: InChI=1S/C21H20N2O3/c24-19-13-23(20-18(21(25)26)6-3-10-22-20)11-9-17(19)16-8-7-14-4-1-2-5-15(14)12-16/h1-8,10,12,17,19,24H,9,11,13H2,(H,25,26)/t17-,19+/m0/s1
• InChIKey: DVTYWYFFWYIPDI-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• 别名: 2-[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.4346466
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7126657
• LogD (pH = 7.4): 0.86366653
• Log P: 1.7538788
• 摩尔折射率: 100.4197 cm^3
• 极化性: 39.01221 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.82
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3