3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]pyridin-2-ol

• ChemBase编号: 728899
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)c1c(nccc1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)C(=O)c1cccnc1O
• InChI: InChI=1S/C17H24N2O4/c1-12-11-19(16(21)14-3-2-7-18-15(14)20)8-6-17(12,22)13-4-9-23-10-5-13/h2-3,7,12-13,22H,4-6,8-11H2,1H3,(H,18,20)/t12-,17+/m1/s1
• InChIKey: BVFZALLPHOKDER-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]pyridin-2-ol
• IUPAC传统名: 3-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidine-1-carbonyl]pyridin-2-ol
• 别名: 3-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]carbonyl}-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.01765
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1373651
• LogD (pH = 7.4): 1.1363649
• Log P: 1.1373967
• 摩尔折射率: 86.3911 cm^3
• 极化性: 33.029415 Å^3
• 极化表面积: 82.89 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: 5
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.1
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 2