(3R,5S)-N-[3-(dimethylamino)propyl]-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 336390
• 分子式: C25H33F3N4O2
• 平均质量: 478.5503296
• 单一同位素质量: 478.25556098
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccncc1
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccncc1)C
• InChI: InChI=1S/C25H33F3N4O2/c1-31(2)12-4-9-30-24(33)21-13-20(16-32(17-21)15-19-7-10-29-11-8-19)18-34-23-6-3-5-22(14-23)25(26,27)28/h3,5-8,10-11,14,20-21H,4,9,12-13,15-18H2,1-2H3,(H,30,33)/t20-,21+/m0/s1
• InChIKey: YLOPRMDYQXEWLL-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[3-(dimethylamino)propyl]-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[3-(dimethylamino)propyl]-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-[3-(dimethylamino)propyl]-1-(4-pyridinylmethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.709196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6127489
• LogD (pH = 7.4): -0.4308332
• Log P: 2.603177
• 摩尔折射率: 126.8102 cm^3
• 极化性: 48.146248 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.7
• LOG S: -3.76
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9