(3R,5S)-N-[3-(morpholin-4-yl)propyl]-1-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 539887
• 分子式: C29H38F3N3O3
• 平均质量: 533.6255296
• 单一同位素质量: 533.28652675
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)CCc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)CCc1ccccc1)NCCCN1CCOCC1
• InChI: InChI=1S/C29H38F3N3O3/c30-29(31,32)26-8-4-9-27(19-26)38-22-24-18-25(21-35(20-24)13-10-23-6-2-1-3-7-23)28(36)33-11-5-12-34-14-16-37-17-15-34/h1-4,6-9,19,24-25H,5,10-18,20-22H2,(H,33,36)/t24-,25+/m0/s1
• InChIKey: CQBOFPPOZISUOM-LOSJGSFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[3-(morpholin-4-yl)propyl]-1-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[3-(morpholin-4-yl)propyl]-1-(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-[3-(4-morpholinyl)propyl]-1-(2-phenylethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.907983
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96081
• LogD (pH = 7.4): 1.807704
• Log P: 3.8910103
• 摩尔折射率: 142.7966 cm^3
• 极化性: 54.446266 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.3
• LOG S: -5.06
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 11