{1-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol

• ChemBase编号: 792583
• 分子式: C15H25N3O2
• 平均质量: 279.3779
• 单一同位素质量: 279.19467706
• SMILES: N1(C2CN(Cc3nocc3)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1nocc1
• InChI: InChI=1S/C15H25N3O2/c19-12-13-3-7-18(8-4-13)15-2-1-6-17(11-15)10-14-5-9-20-16-14/h5,9,13,15,19H,1-4,6-8,10-12H2
• InChIKey: GBVIISWECMCDJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol
• IUPAC传统名: {1-[1-(1,2-oxazol-3-ylmethyl)piperidin-3-yl]piperidin-4-yl}methanol
• 别名: [1'-(3-isoxazolylmethyl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.46719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6865215
• LogD (pH = 7.4): -1.1857696
• Log P: 0.62352926
• 摩尔折射率: 79.2931 cm^3
• 极化性: 30.624748 Å^3
• 极化表面积: 52.74 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: 1
• Log P: 0.13
• LOG S: -0.61
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4