(3R,5S)-N,1-bis(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 643450
• 分子式: C30H33F3N2O2
• 平均质量: 510.5904296
• 单一同位素质量: 510.24941297
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)CCc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)CCc1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C30H33F3N2O2/c31-30(32,33)27-12-7-13-28(19-27)37-22-25-18-26(29(36)34-16-14-23-8-3-1-4-9-23)21-35(20-25)17-15-24-10-5-2-6-11-24/h1-13,19,25-26H,14-18,20-22H2,(H,34,36)/t25-,26+/m0/s1
• InChIKey: ZBEKJGFFQHGWAN-IZZNHLLZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N,1-bis(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N,1-bis(2-phenylethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N,1-bis(2-phenylethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.917435
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7053843
• LogD (pH = 7.4): 4.107396
• Log P: 6.0440407
• 摩尔折射率: 140.2052 cm^3
• 极化性: 53.290714 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 6.66
• LOG S: -7.73
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 10