(3R,5S)-5-(3-fluorophenoxymethyl)-N-(2-phenylethyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 348061
• 分子式: C27H30FN3O2
• 平均质量: 447.5444032
• 单一同位素质量: 447.23220544
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)OC[C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C27H30FN3O2/c28-25-7-4-8-26(16-25)33-20-23-15-24(19-31(18-23)17-22-9-12-29-13-10-22)27(32)30-14-11-21-5-2-1-3-6-21/h1-10,12-13,16,23-24H,11,14-15,17-20H2,(H,30,32)/t23-,24+/m0/s1
• InChIKey: MVPXUHDYVJPBLF-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.95115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92457646
• LogD (pH = 7.4): 2.678328
• Log P: 3.8025606
• 摩尔折射率: 127.536 cm^3
• 极化性: 49.36244 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 4.09
• LOG S: -5.08
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9