6-{[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 784080
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: n1c(C(=O)O)cccc1CN1C[C@@H]([C@H](CC1)N(C)C)O
• Canonical SMILES: CN([C@H]1CCN(C[C@@H]1O)Cc1cccc(n1)C(=O)O)C
• InChI: InChI=1S/C14H21N3O3/c1-16(2)12-6-7-17(9-13(12)18)8-10-4-3-5-11(15-10)14(19)20/h3-5,12-13,18H,6-9H2,1-2H3,(H,19,20)/t12-,13-/m0/s1
• InChIKey: SXTGZKRCNDAHQJ-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[(3S,4S)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[(3S*,4S*)-4-(dimethylamino)-3-hydroxypiperidin-1-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2196045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7963881
• LogD (pH = 7.4): -2.5784214
• Log P: -2.5823572
• 摩尔折射率: 75.354 cm^3
• 极化性: 29.452772 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 2
• Log P: -1.15
• LOG S: -0.26
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4