(3R,4R)-1-[(3-hydroxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 664918
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1cc(O)ccc1)O)N1CCOCC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc(c1)O
• InChI: InChI=1S/C16H24N2O3/c19-14-3-1-2-13(10-14)11-17-5-4-15(16(20)12-17)18-6-8-21-9-7-18/h1-3,10,15-16,19-20H,4-9,11-12H2/t15-,16-/m1/s1
• InChIKey: NRZIZAMBCMBVSP-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3-hydroxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3-hydroxyphenyl)methyl]-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(3-hydroxybenzyl)-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 9.452608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3235736
• LogD (pH = 7.4): -0.17695023
• Log P: 0.51554155
• 摩尔折射率: 82.2043 cm^3
• 极化性: 32.251865 Å^3
• 极化表面积: 56.17 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: 0.89
• LOG S: -0.21
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 3