4-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 779113
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(c2cc(C(=O)O)ncc2)C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)c1ccnc(c1)C(=O)O
• InChI: InChI=1S/C17H24N2O4/c1-12-11-19(14-2-6-18-15(10-14)16(20)21)7-5-17(12,22)13-3-8-23-9-4-13/h2,6,10,12-13,22H,3-5,7-9,11H2,1H3,(H,20,21)/t12-,17+/m1/s1
• InChIKey: GKYVRDYVLXWCSF-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 4-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 4-[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1918283
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.62995934
• LogD (pH = 7.4): -0.6461554
• Log P: -0.6305113
• 摩尔折射率: 86.5377 cm^3
• 极化性: 33.05177 Å^3
• 极化表面积: 82.89 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: 5
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.11
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3