(3R,5S)-N3-(4-fluorophenyl)-N1,5-bis(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 508691
• 分子式: C29H32FN3O2
• 平均质量: 473.5816832
• 单一同位素质量: 473.2478555
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCc2ccccc2)CN(C1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C29H32FN3O2/c30-26-11-13-27(14-12-26)32-29(35)25-19-24(28(34)31-17-15-22-7-3-1-4-8-22)20-33(21-25)18-16-23-9-5-2-6-10-23/h1-14,24-25H,15-21H2,(H,31,34)(H,32,35)/t24-,25+/m0/s1
• InChIKey: FTVQLZJCFOTYNF-LOSJGSFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(4-fluorophenyl)-N1,5-bis(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(4-fluorophenyl)-N1,5-bis(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-N',1-bis(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.193576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4475155
• LogD (pH = 7.4): 2.7749407
• Log P: 4.8178453
• 摩尔折射率: 138.2497 cm^3
• 极化性: 52.550194 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 6.15
• LOG S: -6.41
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 9