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

• ChemBase编号: 662001
• 分子式: C13H20N2O4
• 平均质量: 268.3089
• 单一同位素质量: 268.14230713
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CC[C@@H]([C@H](C1)O)CO
• InChI: InChI=1S/C13H20N2O4/c1-2-3-10-6-11(14-19-10)13(18)15-5-4-9(8-16)12(17)7-15/h6,9,12,16-17H,2-5,7-8H2,1H3/t9-,12+/m1/s1
• InChIKey: JWRIOJXZWDZLSK-SKDRFNHKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(hydroxymethyl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(hydroxymethyl)-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-ol
• 别名: (3R*,4R*)-4-(hydroxymethyl)-1-[(5-propyl-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): -0.06640021
• LogD (pH = 7.4): -0.06640023
• Log P: -0.066400185
• 摩尔折射率: 70.0795 cm^3
• 极化性: 26.265873 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: -1.57
• LOG S: -1.13
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 4