(3R,4R)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 559834
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(oc(cc1)C)c1c(CN2C[C@H]([C@H](N3CCOCC3)CC2)O)cccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C21H28N2O3/c1-16-6-7-21(26-16)18-5-3-2-4-17(18)14-22-9-8-19(20(24)15-22)23-10-12-25-13-11-23/h2-7,19-20,24H,8-15H2,1H3/t19-,20-/m1/s1
• InChIKey: YOIWGRXTSFXYAU-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[2-(5-methyl-2-furyl)benzyl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5891607
• LogD (pH = 7.4): 0.5267517
• Log P: 1.9396869
• 摩尔折射率: 102.9002 cm^3
• 极化性: 41.23981 Å^3
• 极化表面积: 49.08 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -1.61
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 4