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

• ChemBase编号: 414116
• 分子式: C28H29F2N3O2
• 平均质量: 477.5455664
• 单一同位素质量: 477.22278362
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2ccc(F)cc2)CN(C1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C28H29F2N3O2/c29-24-8-6-21(7-9-24)17-31-27(34)22-16-23(28(35)32-26-12-10-25(30)11-13-26)19-33(18-22)15-14-20-4-2-1-3-5-20/h1-13,22-23H,14-19H2,(H,31,34)(H,32,35)/t22-,23+/m0/s1
• InChIKey: JGTNXOLPXZCIOW-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061298
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2969372
• LogD (pH = 7.4): 2.611762
• Log P: 4.6718864
• 摩尔折射率: 133.7111 cm^3
• 极化性: 50.368717 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: 6.02
• LOG S: -6.3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8