(3R,5S)-N-(2-hydroxyethyl)-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 792566
• 分子式: C22H26F3N3O3
• 平均质量: 437.4553496
• 单一同位素质量: 437.19262637
• SMILES: [C@H]1(C(=O)NCCO)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccncc1
• Canonical SMILES: OCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccncc1
• InChI: InChI=1S/C22H26F3N3O3/c23-22(24,25)19-2-1-3-20(11-19)31-15-17-10-18(21(30)27-8-9-29)14-28(13-17)12-16-4-6-26-7-5-16/h1-7,11,17-18,29H,8-10,12-15H2,(H,27,30)/t17-,18+/m0/s1
• InChIKey: RECHKTDCQXNBIK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(2-hydroxyethyl)-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2-hydroxyethyl)-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-(2-hydroxyethyl)-1-(4-pyridinylmethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.366831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0576024
• LogD (pH = 7.4): 0.69311434
• Log P: 1.8344707
• 摩尔折射率: 110.218 cm^3
• 极化性: 41.803806 Å^3
• 极化表面积: 74.69 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: 2.51
• LOG S: -3.67
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8