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

• ChemBase编号: 761107
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(cc(o1)CNCC1(O)CNCCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CNCC1(O)CCCNC1
• InChI: InChI=1S/C17H23N3O3/c1-22-14-5-2-4-13(8-14)16-9-15(23-20-16)10-19-12-17(21)6-3-7-18-11-17/h2,4-5,8-9,18-19,21H,3,6-7,10-12H2,1H3
• InChIKey: BWNIYMLKKNLRPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}amino)methyl]piperidin-3-ol
• IUPAC传统名: 3-[({[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}amino)methyl]piperidin-3-ol
• 别名: 3-[({[3-(3-methoxyphenyl)isoxazol-5-yl]methyl}amino)methyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.058742
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2763858
• LogD (pH = 7.4): -1.4020195
• Log P: 1.0263734
• 摩尔折射率: 87.9704 cm^3
• 极化性: 35.612057 Å^3
• 极化表面积: 79.55 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: 3
• Log P: 0.19
• LOG S: -0.67
• 极化表面积: 79.55 Å^2
• 可自由旋转的化学键: 6