(3R,5S)-1-benzyl-N-[3-(morpholin-4-yl)propyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 530181
• 分子式: C28H36F3N3O3
• 平均质量: 519.5989496
• 单一同位素质量: 519.27087669
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccccc1)NCCCN1CCOCC1
• InChI: InChI=1S/C28H36F3N3O3/c29-28(30,31)25-8-4-9-26(17-25)37-21-23-16-24(20-34(19-23)18-22-6-2-1-3-7-22)27(35)32-10-5-11-33-12-14-36-15-13-33/h1-4,6-9,17,23-24H,5,10-16,18-21H2,(H,32,35)/t23-,24+/m0/s1
• InChIKey: HZUUHULDVYKORN-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N-[3-(morpholin-4-yl)propyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N-[3-(morpholin-4-yl)propyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-N-[3-(4-morpholinyl)propyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.878145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1259152
• LogD (pH = 7.4): 1.820345
• Log P: 3.602349
• 摩尔折射率: 138.0416 cm^3
• 极化性: 52.68564 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.07
• LOG S: -4.25
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 10