(3R,5S)-N3-(4-fluorophenyl)-N5-(2-phenoxyethyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 631616
• 分子式: C29H32FN3O3
• 平均质量: 489.5810832
• 单一同位素质量: 489.24277012
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCOc2ccccc2)CN(C1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)NCCOc1ccccc1
• InChI: InChI=1S/C29H32FN3O3/c30-25-11-13-26(14-12-25)32-29(35)24-19-23(20-33(21-24)17-15-22-7-3-1-4-8-22)28(34)31-16-18-36-27-9-5-2-6-10-27/h1-14,23-24H,15-21H2,(H,31,34)(H,32,35)/t23-,24+/m0/s1
• InChIKey: PZTJIIRKLRPPLQ-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(4-fluorophenyl)-N5-(2-phenoxyethyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(4-fluorophenyl)-N5-(2-phenoxyethyl)-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-N'-(2-phenoxyethyl)-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.17528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0784309
• LogD (pH = 7.4): 2.4058564
• Log P: 4.448761
• 摩尔折射率: 139.4343 cm^3
• 极化性: 53.22842 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.28
• LOG S: -5.89
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 10