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

• ChemBase编号: 551132
• 分子式: C25H32FN3O2
• 平均质量: 425.5388832
• 单一同位素质量: 425.2478555
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC(C)C)CN(C1)CCc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F)C
• InChI: InChI=1S/C25H32FN3O2/c1-18(2)15-27-24(30)20-14-21(25(31)28-23-10-8-22(26)9-11-23)17-29(16-20)13-12-19-6-4-3-5-7-19/h3-11,18,20-21H,12-17H2,1-2H3,(H,27,30)(H,28,31)/t20-,21+/m0/s1
• InChIKey: XBAIILQJMDHDJG-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.195196
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6786842
• LogD (pH = 7.4): 2.0061095
• Log P: 4.049014
• 摩尔折射率: 122.6263 cm^3
• 极化性: 46.639126 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 5.51
• LOG S: -5.04
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7