3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 734821
• 分子式: C17H27N3O5
• 平均质量: 353.41338
• 单一同位素质量: 353.19507098
• SMILES: N1(C(=O)CCc2cc(no2)O)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C17H27N3O5/c21-12-14-7-13(9-19-3-5-24-6-4-19)10-20(11-14)17(23)2-1-15-8-16(22)18-25-15/h8,13-14,21H,1-7,9-12H2,(H,18,22)/t13-,14+/m1/s1
• InChIKey: XRHAFULQBJJOMA-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 5-{3-[(3S*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]-3-oxopropyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.9485884
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.135515
• LogD (pH = 7.4): -1.8690376
• Log P: -1.738516
• 摩尔折射率: 92.8964 cm^3
• 极化性: 35.3842 Å^3
• 极化表面积: 99.27 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: 7
• 质子供体: 2
• Log P: -1.1
• LOG S: -2.15
• 极化表面积: 99.27 Å^2
• 可自由旋转的化学键: 6