3-(4-hydroxyphenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide

• ChemBase编号: 703075
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C18H20N2O3/c21-15-6-4-12(5-7-15)13-2-1-3-14(10-13)18(23)20-16-8-9-19-11-17(16)22/h1-7,10,16-17,19,21-22H,8-9,11H2,(H,20,23)/t16-,17-/m1/s1
• InChIKey: HUMXQWXLSTZYEU-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• IUPAC传统名: 3-(4-hydroxyphenyl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• 别名: 4'-hydroxy-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.992744
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.8107566
• LogD (pH = 7.4): -0.63494766
• Log P: 0.8837105
• 摩尔折射率: 88.4037 cm^3
• 极化性: 35.334652 Å^3
• 极化表面积: 81.59 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: 4
• 质子供体: 4
• Log P: 0.95
• LOG S: -1.71
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 3