3-[(dimethylamino)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-ol

• ChemBase编号: 781619
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(C(=O)N2CC(CN(C)C)(O)CCC2)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)(O)CN(C)C
• InChI: InChI=1S/C15H25N3O3/c1-4-6-12-9-13(16-21-12)14(19)18-8-5-7-15(20,11-18)10-17(2)3/h9,20H,4-8,10-11H2,1-3H3
• InChIKey: RSYNKFVPDIVHHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[(5-propyl-3-isoxazolyl)carbonyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.290873
• LogD (pH = 7.4): -0.6938879
• Log P: 0.9061621
• 摩尔折射率: 81.6867 cm^3
• 极化性: 30.788221 Å^3
• 极化表面积: 69.81 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: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -2.1
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5