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

• ChemBase编号: 571066
• 分子式: C25H30F3N3O2
• 平均质量: 461.5198096
• 单一同位素质量: 461.22901188
• SMILES: [C@H]1(C(=O)NC2CCCC2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccncc1)NC1CCCC1
• InChI: InChI=1S/C25H30F3N3O2/c26-25(27,28)21-4-3-7-23(13-21)33-17-19-12-20(24(32)30-22-5-1-2-6-22)16-31(15-19)14-18-8-10-29-11-9-18/h3-4,7-11,13,19-20,22H,1-2,5-6,12,14-17H2,(H,30,32)/t19-,20+/m0/s1
• InChIKey: RZAZTFZAWJNCBO-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0231327
• LogD (pH = 7.4): 2.7813003
• Log P: 3.8792746
• 摩尔折射率: 120.3389 cm^3
• 极化性: 45.90287 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.43
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7