1-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol

• ChemBase编号: 771498
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C22H31N3O2/c1-16-5-3-6-18(13-16)22-23-21(17(2)27-22)15-24-11-8-19(9-12-24)25-10-4-7-20(26)14-25/h3,5-6,13,19-20,26H,4,7-12,14-15H2,1-2H3
• InChIKey: FIHLKXJOQIYUDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol
• 别名: 1'-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.886017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6116198
• LogD (pH = 7.4): 0.13863337
• Log P: 2.4780276
• 摩尔折射率: 119.035 cm^3
• 极化性: 42.589706 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: 2.43
• LOG S: -3.42
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 4