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

• ChemBase编号: 413429
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CCC(CC1)NC
• Canonical SMILES: CNC1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H27N3O2/c1-17-22(16-26-13-11-19(24-2)12-14-26)25-23(27-17)18-7-6-10-21(15-18)28-20-8-4-3-5-9-20/h3-10,15,19,24H,11-14,16H2,1-2H3
• InChIKey: PHYXILIDRHGFQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: N-methyl-1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-amine
• 别名: N-methyl-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): -0.71350414
• LogD (pH = 7.4): 0.36882368
• Log P: 3.306383
• 摩尔折射率: 121.4364 cm^3
• 极化性: 43.91462 Å^3
• 极化表面积: 50.53 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: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -4.74
• 极化表面积: 50.53 Å^2
• 可自由旋转的化学键: 6