2-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-5-methoxypyridin-4-ol

• ChemBase编号: 346467
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: [C@]1([C@@H](CN(CC1)Cc1ncc(c(c1)O)OC)C)(C1CCOCC1)O
• Canonical SMILES: COc1cnc(cc1O)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C18H28N2O4/c1-13-11-20(12-15-9-16(21)17(23-2)10-19-15)6-5-18(13,22)14-3-7-24-8-4-14/h9-10,13-14,22H,3-8,11-12H2,1-2H3,(H,19,21)/t13-,18+/m1/s1
• InChIKey: LLRWEWMQTZNHMY-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-5-methoxypyridin-4-ol
• IUPAC传统名: 2-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}-5-methoxypyridin-4-ol
• 别名: 2-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-piperidinyl]methyl}-5-methoxy-4-pyridinol

理论计算性质

JChem

• Acid pKa: 10.451718
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8709235
• LogD (pH = 7.4): 0.33092752
• Log P: 0.46014416
• 摩尔折射率: 91.6895 cm^3
• 极化性: 36.04438 Å^3
• 极化表面积: 75.05 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: -1.53
• LOG S: 0.47
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 4