N-(4-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 580886
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: [C@]1([C@@H](CN(CC1)Cc1ccc(NC(=O)C)cc1)C)(C1CCOCC1)O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C20H30N2O3/c1-15-13-22(10-9-20(15,24)18-7-11-25-12-8-18)14-17-3-5-19(6-4-17)21-16(2)23/h3-6,15,18,24H,7-14H2,1-2H3,(H,21,23)/t15-,20+/m1/s1
• InChIKey: LOVYHEQZJHNJNA-QRWLVFNGSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[(3R*,4R*)-4-hydroxy-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.011105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8140677
• LogD (pH = 7.4): -0.15152141
• Log P: 1.2952917
• 摩尔折射率: 100.7875 cm^3
• 极化性: 38.682224 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.33
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4