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

• ChemBase编号: 667227
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: [C@@H]1(C(=O)NCCc2ccccc2)C[C@H](COc2cc(F)ccc2)CNC1
• Canonical SMILES: Fc1cccc(c1)OC[C@@H]1CNC[C@@H](C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H25FN2O2/c22-19-7-4-8-20(12-19)26-15-17-11-18(14-23-13-17)21(25)24-10-9-16-5-2-1-3-6-16/h1-8,12,17-18,23H,9-11,13-15H2,(H,24,25)/t17-,18+/m0/s1
• InChIKey: CRFVQNYLNRDQMS-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040714
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.24093914
• LogD (pH = 7.4): 0.9435742
• Log P: 2.9127119
• 摩尔折射率: 99.7856 cm^3
• 极化性: 38.82896 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.45
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7