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

• ChemBase编号: 791767
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2cc(c(cc2)C)F)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NC(=O)[C@@H]1CNC[C@@H](C1)C(=O)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C22H26FN3O2/c1-14-3-7-19(8-4-14)26-22(28)18-10-17(12-24-13-18)21(27)25-11-16-6-5-15(2)20(23)9-16/h3-9,17-18,24H,10-13H2,1-2H3,(H,25,27)(H,26,28)/t17-,18+/m1/s1
• InChIKey: OKHWZFMBRJHGPS-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-[(3-fluoro-4-methylphenyl)methyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-[(3-fluoro-4-methylphenyl)methyl]-N5-(4-methylphenyl)piperidine-3,5-dicarboxamide
• 别名: (3R*,5S*)-N-(3-fluoro-4-methylbenzyl)-N'-(4-methylphenyl)piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.217208
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.12487279
• LogD (pH = 7.4): 1.6010802
• Log P: 3.1598449
• 摩尔折射率: 108.9148 cm^3
• 极化性: 41.04138 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.66
• LOG S: -4.27
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5