(3R,5S)-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 598159
• 分子式: C28H31FN2O3
• 平均质量: 462.5557432
• 单一同位素质量: 462.23187108
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](COc2cccc(c2)F)C[C@H](C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C28H31FN2O3/c29-25-7-4-8-27(16-25)34-20-23-15-24(28(33)30-14-13-21-5-2-1-3-6-21)19-31(18-23)17-22-9-11-26(32)12-10-22/h1-12,16,23-24,32H,13-15,17-20H2,(H,30,33)/t23-,24+/m0/s1
• InChIKey: ZGBLSTKGZQUBIS-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-1-[(4-hydroxyphenyl)methyl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-1-(4-hydroxybenzyl)-N-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.5600395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7064297
• LogD (pH = 7.4): 3.4141984
• Log P: 4.4232874
• 摩尔折射率: 131.6738 cm^3
• 极化性: 50.86555 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 5.3
• LOG S: -5.41
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 9