(3S,4R)-4-(hydroxymethyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-ol

• ChemBase编号: 562722
• 分子式: C16H18N2O4
• 平均质量: 302.32512
• 单一同位素质量: 302.12665707
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C16H18N2O4/c19-10-12-6-7-18(9-14(12)20)16(21)13-8-15(22-17-13)11-4-2-1-3-5-11/h1-5,8,12,14,19-20H,6-7,9-10H2/t12-,14-/m1/s1
• InChIKey: PCFLOZIRCNMZIA-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(hydroxymethyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-4-(hydroxymethyl)-1-(5-phenyl-1,2-oxazole-3-carbonyl)piperidin-3-ol
• 别名: (3S*,4R*)-4-(hydroxymethyl)-1-[(5-phenyl-3-isoxazolyl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.434331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33417392
• LogD (pH = 7.4): 0.3341739
• Log P: 0.33417392
• 摩尔折射率: 80.8185 cm^3
• 极化性: 31.680868 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -1.18
• LOG S: -1.71
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3