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

• ChemBase编号: 654390
• 分子式: C24H30F3N3O2
• 平均质量: 449.5091096
• 单一同位素质量: 449.22901188
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccncc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccncc1)C
• InChI: InChI=1S/C24H30F3N3O2/c1-17(2)12-29-23(31)20-10-19(14-30(15-20)13-18-6-8-28-9-7-18)16-32-22-5-3-4-21(11-22)24(25,26)27/h3-9,11,17,19-20H,10,12-16H2,1-2H3,(H,29,31)/t19-,20+/m0/s1
• InChIKey: BWKDBBLUBDASMP-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.645445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8768023
• LogD (pH = 7.4): 2.6275191
• Log P: 3.7688758
• 摩尔折射率: 117.6699 cm^3
• 极化性: 44.786617 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -4.96
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7