5-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-3-ol

• ChemBase编号: 580994
• 分子式: C15H23N3O5
• 平均质量: 325.36022
• 单一同位素质量: 325.16377085
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@@H](C2)CO)cc(no1)O
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1onc(c1)O
• InChI: InChI=1S/C15H23N3O5/c19-10-12-5-11(7-17-1-3-22-4-2-17)8-18(9-12)15(21)13-6-14(20)16-23-13/h6,11-12,19H,1-5,7-10H2,(H,16,20)/t11-,12+/m1/s1
• InChIKey: NLLICXLUYFBPBY-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-3-ol
• IUPAC传统名: 5-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2-oxazol-3-ol
• 别名: 5-{[(3S*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.436143
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1781685
• LogD (pH = 7.4): -2.2665048
• Log P: -2.029547
• 摩尔折射率: 84.09 cm^3
• 极化性: 31.538702 Å^3
• 极化表面积: 99.27 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: 7
• 质子供体: 2
• Log P: -2.43
• LOG S: -0.81
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 4