(3R,4R)-1-[(4,5-dimethylfuran-2-yl)methyl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 442235
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: c1(oc(c(c1)C)C)CN1C[C@H]([C@H](N2CCOCC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C16H26N2O3/c1-12-9-14(21-13(12)2)10-17-4-3-15(16(19)11-17)18-5-7-20-8-6-18/h9,15-16,19H,3-8,10-11H2,1-2H3/t15-,16-/m1/s1
• InChIKey: FLYNBTSDXIXOIC-HZPDHXFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.222999
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3168478
• LogD (pH = 7.4): -0.23679136
• Log P: 0.80588293
• 摩尔折射率: 82.8052 cm^3
• 极化性: 32.04734 Å^3
• 极化表面积: 49.08 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: 1
• Log P: 1.68
• LOG S: -0.55
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 3