1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one

• ChemBase编号: 666299
• 分子式: C28H43F3N4O2
• 平均质量: 524.6618296
• 单一同位素质量: 524.3338113
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCN(C2)C(C)C)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C28H43F3N4O2/c1-20(2)34-11-10-26(23(19-34)8-9-27(36)35-17-21(3)37-22(4)18-35)33-14-12-32(13-15-33)25-7-5-6-24(16-25)28(29,30)31/h5-7,16,20-23,26H,8-15,17-19H2,1-4H3/t21-,22+,23-,26+/m0/s1
• InChIKey: ZXKFXERRVLFEJI-DUOVIKOCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(3S,4R)-1-(propan-2-yl)-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-[(3S,4R)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propan-1-one
• 别名: (2R*,6S*)-4-[3-((3S*,4R*)-1-isopropyl-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoyl]-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.78351
• LogD (pH = 7.4): 1.6837789
• Log P: 3.9097252
• 摩尔折射率: 141.9404 cm^3
• 极化性: 53.8779 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.92
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 5