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

• ChemBase编号: 392895
• 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)CN1C[C@@H](N)CCC1
• Canonical SMILES: N[C@H]1CCCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-16-21(15-25-12-6-8-18(23)14-25)24-22(26-16)17-7-5-11-20(13-17)27-19-9-3-2-4-10-19/h2-5,7,9-11,13,18H,6,8,12,14-15,23H2,1H3/t18-/m0/s1
• InChIKey: VSYOXPBHSKAIKG-SFHVURJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.030142428
• LogD (pH = 7.4): 1.1522847
• Log P: 3.3312054
• 摩尔折射率: 116.441 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: 4.31
• LOG S: -4.52
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 5