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

• ChemBase编号: 442551
• 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)NCCCC)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccncc1
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccncc1
• InChI: InChI=1S/C24H30F3N3O2/c1-2-3-9-29-23(31)20-12-19(15-30(16-20)14-18-7-10-28-11-8-18)17-32-22-6-4-5-21(13-22)24(25,26)27/h4-8,10-11,13,19-20H,2-3,9,12,14-17H2,1H3,(H,29,31)/t19-,20+/m0/s1
• InChIKey: NAWICQXBQIRZNT-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.655326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9563982
• LogD (pH = 7.4): 2.707115
• Log P: 3.8484719
• 摩尔折射率: 117.7993 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: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.42
• LOG S: -5.17
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7