2-(4-{[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 698985
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: [C@H]1([C@@](CCN(C1)Cc1ccc(OCC(=O)N)cc1)(O)C)Cc1ccccc1
• Canonical SMILES: NC(=O)COc1ccc(cc1)CN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C22H28N2O3/c1-22(26)11-12-24(15-19(22)13-17-5-3-2-4-6-17)14-18-7-9-20(10-8-18)27-16-21(23)25/h2-10,19,26H,11-16H2,1H3,(H2,23,25)/t19-,22+/m0/s1
• InChIKey: XPPIQCXCCJIYOW-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(4-{[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(4-{[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.608739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1312248
• LogD (pH = 7.4): 0.44806507
• Log P: 2.0843444
• 摩尔折射率: 106.4456 cm^3
• 极化性: 41.561134 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.65
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 7