N-{[(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methyl}-2-phenylacetamide

• ChemBase编号: 503583
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C[C@H]([C@H](CNC(=O)Cc2ccccc2)CC1)O)Cc1oc(cc1)C
• Canonical SMILES: O=C(Cc1ccccc1)NC[C@@H]1CCN(C[C@H]1O)Cc1ccc(o1)C
• InChI: InChI=1S/C20H26N2O3/c1-15-7-8-18(25-15)13-22-10-9-17(19(23)14-22)12-21-20(24)11-16-5-3-2-4-6-16/h2-8,17,19,23H,9-14H2,1H3,(H,21,24)/t17-,19+/m0/s1
• InChIKey: KEGZPOXISHQRCZ-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methyl}-2-phenylacetamide
• IUPAC传统名: N-{[(3S,4S)-3-hydroxy-1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl]methyl}-2-phenylacetamide
• 别名: N-({(3S*,4S*)-3-hydroxy-1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 14.47372
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0898101
• LogD (pH = 7.4): 0.68197376
• Log P: 1.4660686
• 摩尔折射率: 97.7695 cm^3
• 极化性: 37.746735 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 1.36
• LOG S: -2.86
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6