(3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-methylpropyl)-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 463777
• 分子式: C25H33FN2O2
• 平均质量: 412.5401232
• 单一同位素质量: 412.25260653
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C25H33FN2O2/c1-19(2)15-27-25(29)22-13-21(18-30-24-10-6-9-23(26)14-24)16-28(17-22)12-11-20-7-4-3-5-8-20/h3-10,14,19,21-22H,11-13,15-18H2,1-2H3,(H,27,29)/t21-,22+/m0/s1
• InChIKey: KKUKNDWPKJWEND-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-methylpropyl)-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-methylpropyl)-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-isobutyl-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.220913
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2072643
• LogD (pH = 7.4): 2.6211941
• Log P: 4.540063
• 摩尔折射率: 118.8245 cm^3
• 极化性: 46.118397 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 5.17
• LOG S: -5.39
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8