(3R,5S)-N-[3-(morpholin-4-yl)propyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 616488
• 分子式: C21H30F3N3O3
• 平均质量: 429.4764096
• 单一同位素质量: 429.2239265
• SMILES: C(c1cc(OC[C@H]2C[C@@H](C(=O)NCCCN3CCOCC3)CNC2)ccc1)(F)(F)F
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1cccc(c1)C(F)(F)F)NCCCN1CCOCC1
• InChI: InChI=1S/C21H30F3N3O3/c22-21(23,24)18-3-1-4-19(12-18)30-15-16-11-17(14-25-13-16)20(28)26-5-2-6-27-7-9-29-10-8-27/h1,3-4,12,16-17,25H,2,5-11,13-15H2,(H,26,28)/t16-,17+/m0/s1
• InChIKey: DLKXBNQHFIRPTI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[3-(morpholin-4-yl)propyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[3-(morpholin-4-yl)propyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-[3-(4-morpholinyl)propyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.7908745
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1719868
• LogD (pH = 7.4): -0.62097144
• Log P: 1.494828
• 摩尔折射率: 108.1343 cm^3
• 极化性: 41.353077 Å^3
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.01
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 8