N-(2-{[(3R,5S)-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidin-3-yl]formamido}ethyl)acetamide

• ChemBase编号: 595843
• 分子式: C24H29F3N4O3
• 平均质量: 478.5072696
• 单一同位素质量: 478.21917547
• SMILES: [C@H]1(C(=O)NCCNC(=O)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccncc1
• Canonical SMILES: CC(=O)NCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccncc1
• InChI: InChI=1S/C24H29F3N4O3/c1-17(32)29-9-10-30-23(33)20-11-19(14-31(15-20)13-18-5-7-28-8-6-18)16-34-22-4-2-3-21(12-22)24(25,26)27/h2-8,12,19-20H,9-11,13-16H2,1H3,(H,29,32)(H,30,33)/t19-,20+/m0/s1
• InChIKey: GUTWXSGWZREDCZ-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.444887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3456378
• LogD (pH = 7.4): 0.40507898
• Log P: 1.5464356
• 摩尔折射率: 121.3193 cm^3
• 极化性: 46.076355 Å^3
• 极化表面积: 83.56 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: 2.47
• LOG S: -3.79
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9