(3R,5S)-1-benzyl-N-cyclopentyl-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 599984
• 分子式: C26H31F3N2O2
• 平均质量: 460.5317496
• 单一同位素质量: 460.2337629
• SMILES: [C@H]1(C(=O)NC2CCCC2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccccc1)NC1CCCC1
• InChI: InChI=1S/C26H31F3N2O2/c27-26(28,29)22-9-6-12-24(14-22)33-18-20-13-21(25(32)30-23-10-4-5-11-23)17-31(16-20)15-19-7-2-1-3-8-19/h1-3,6-9,12,14,20-21,23H,4-5,10-11,13,15-18H2,(H,30,32)/t20-,21+/m0/s1
• InChIKey: GYOWVUZXXNBLQQ-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7612095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9101577
• LogD (pH = 7.4): 3.5162604
• Log P: 5.096947
• 摩尔折射率: 122.4958 cm^3
• 极化性: 46.765312 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.8
• LOG S: -6.12
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7