3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 774595
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: N1(C(=O)CCc2cc(no2)O)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CCc1onc(c1)O
• InChI: InChI=1S/C17H21N3O4/c21-16-9-14(24-19-16)5-6-17(22)20-8-2-4-15(11-20)23-12-13-3-1-7-18-10-13/h1,3,7,9-10,15H,2,4-6,8,11-12H2,(H,19,21)
• InChIKey: AUZLEIUJQCTGAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]propan-1-one
• 别名: 5-{3-oxo-3-[3-(3-pyridinylmethoxy)-1-piperidinyl]propyl}-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 6.016431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83998483
• LogD (pH = 7.4): -0.29658774
• Log P: 0.82058984
• 摩尔折射率: 88.0605 cm^3
• 极化性: 33.41099 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 0.61
• LOG S: -0.84
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 6