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

• ChemBase编号: 472161
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCc2ccc(cc2)OC)CNC1)Nc1ccc(F)cc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C21H24FN3O3/c1-28-19-8-2-14(3-9-19)11-24-20(26)15-10-16(13-23-12-15)21(27)25-18-6-4-17(22)5-7-18/h2-9,15-16,23H,10-13H2,1H3,(H,24,26)(H,25,27)/t15-,16+/m0/s1
• InChIKey: XHFIOXGURWFXLH-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.137755
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0596412
• LogD (pH = 7.4): 0.41656616
• Log P: 1.9753307
• 摩尔折射率: 105.2956 cm^3
• 极化性: 40.048035 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.15
• LOG S: -3.73
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5