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

• ChemBase编号: 612734
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCC(CC1)N
• Canonical SMILES: NC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-16-21(15-25-12-10-18(23)11-13-25)24-22(26-16)17-6-5-9-20(14-17)27-19-7-3-2-4-8-19/h2-9,14,18H,10-13,15,23H2,1H3
• InChIKey: IVUHZCNJQHHHSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3791379
• LogD (pH = 7.4): 0.088465996
• Log P: 2.8738024
• 摩尔折射率: 116.6618 cm^3
• 极化性: 42.069267 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -4.43
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5