(3R,5S)-N3-(4-fluorophenyl)-N5-[(2-methoxyphenyl)methyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 632050
• 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)NCc2c(OC)cccc2)CN(C1)CCc1ccccc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C29H32FN3O3/c1-36-27-10-6-5-9-22(27)18-31-28(34)23-17-24(29(35)32-26-13-11-25(30)12-14-26)20-33(19-23)16-15-21-7-3-2-4-8-21/h2-14,23-24H,15-20H2,1H3,(H,31,34)(H,32,35)/t23-,24+/m0/s1
• InChIKey: HTXNGZYDRSUZGJ-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.16262
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.004001
• LogD (pH = 7.4): 2.3388686
• Log P: 4.371513
• 摩尔折射率: 139.9579 cm^3
• 极化性: 53.22396 Å^3
• 极化表面积: 70.67 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: 5.8
• LOG S: -5.93
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8