N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 694525
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N[C@@H]([C@H](c1ccc(cc1)O)O)C)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)NC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C22H28N2O3/c1-16(21(26)18-9-11-20(25)12-10-18)23-22(27)19-7-5-17(6-8-19)15-24-13-3-2-4-14-24/h5-12,16,21,25-26H,2-4,13-15H2,1H3,(H,23,27)/t16-,21-/m1/s1
• InChIKey: MSPAQHVRZHJMMP-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-4-(piperidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.585587
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.1249548
• LogD (pH = 7.4): 1.4905673
• Log P: 2.6491985
• 摩尔折射率: 107.6926 cm^3
• 极化性: 41.339382 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.18
• LOG S: -3.17
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 6