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

• ChemBase编号: 856867
• 分子式: C13H24N2O3
• 平均质量: 256.34126
• 单一同位素质量: 256.17869264
• SMILES: [C@]1([C@@H](CN(CC(=O)N)CC1)C)(C1CCOCC1)O
• Canonical SMILES: NC(=O)CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C13H24N2O3/c1-10-8-15(9-12(14)16)5-4-13(10,17)11-2-6-18-7-3-11/h10-11,17H,2-9H2,1H3,(H2,14,16)/t10-,13+/m1/s1
• InChIKey: HBAGEBJBWKOTPO-MFKMUULPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]acetamide
• IUPAC传统名: 2-[(3R,4R)-4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]acetamide
• 别名: 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: 14.268667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9406488
• LogD (pH = 7.4): -1.3235385
• Log P: -0.9958511
• 摩尔折射率: 69.2187 cm^3
• 极化性: 27.285583 Å^3
• 极化表面积: 75.79 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: 2
• Log P: -0.89
• LOG S: -1.62
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 3