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

• ChemBase编号: 314212
• 分子式: C25H28F3N5O2
• 平均质量: 487.5173296
• 单一同位素质量: 487.21950982
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)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)NCCc1nc[nH]c1
• InChI: InChI=1S/C25H28F3N5O2/c26-25(27,28)21-2-1-3-23(11-21)35-16-19-10-20(24(34)31-9-6-22-12-30-17-32-22)15-33(14-19)13-18-4-7-29-8-5-18/h1-5,7-8,11-12,17,19-20H,6,9-10,13-16H2,(H,30,32)(H,31,34)/t19-,20+/m0/s1
• InChIKey: KLOPGLZOKNTEMW-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.08237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.232113
• LogD (pH = 7.4): 1.2556769
• Log P: 2.4490604
• 摩尔折射率: 125.6703 cm^3
• 极化性: 47.551586 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.89
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 9