3-(hydroxymethyl)-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-ol

• ChemBase编号: 484142
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: n1c(cc(o1)CN1CC(O)(CO)CCC1)c1ncccc1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C15H19N3O3/c19-11-15(20)5-3-7-18(10-15)9-12-8-14(17-21-12)13-4-1-2-6-16-13/h1-2,4,6,8,19-20H,3,5,7,9-11H2
• InChIKey: RHNASZOIFOBRHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}-3-piperidinol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.575071
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9029189
• LogD (pH = 7.4): -0.16415472
• Log P: 0.40957192
• 摩尔折射率: 77.8409 cm^3
• 极化性: 31.299938 Å^3
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.17
• LOG S: 0.54
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 4