(2R,6S)-2,6-dimethyl-4-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)morpholine

• ChemBase编号: 747168
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: n1c(c(oc1c1ccc(cc1)c1ccccc1)C)CN1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1nc(oc1C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C28H35N3O2/c1-20-17-31(18-21(2)32-20)26-13-15-30(16-14-26)19-27-22(3)33-28(29-27)25-11-9-24(10-12-25)23-7-5-4-6-8-23/h4-12,20-21,26H,13-19H2,1-3H3/t20-,21+
• InChIKey: RNDDLUNROFQYFX-OYRHEFFESA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-(1-{[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)morpholine
• 别名: (2R*,6S*)-4-(1-{[2-(4-biphenylyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-piperidinyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85907555
• LogD (pH = 7.4): 3.133552
• Log P: 4.4510183
• 摩尔折射率: 143.5386 cm^3
• 极化性: 53.757133 Å^3
• 极化表面积: 41.74 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: 0
• Log P: 4.73
• LOG S: -4.93
• 极化表面积: 41.74 Å^2
• 可自由旋转的化学键: 5