N-benzyl-2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]acetamide

• ChemBase编号: 612856
• 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(CC(=O)NCc2ccccc2)CC1)C)(C1CCOCC1)O
• Canonical SMILES: O=C(CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)NCc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c1-16-14-22(10-9-20(16,24)18-7-11-25-12-8-18)15-19(23)21-13-17-5-3-2-4-6-17/h2-6,16,18,24H,7-15H2,1H3,(H,21,23)/t16-,20+/m1/s1
• InChIKey: NDEMWRYUOIGQNB-UZLBHIALSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.250774
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1393229
• LogD (pH = 7.4): 0.53679734
• Log P: 0.95229805
• 摩尔折射率: 98.728 cm^3
• 极化性: 38.695843 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.85
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5