(3R,5S)-1-benzyl-5-(3-fluorophenoxymethyl)-N-(2-methylpropyl)piperidine-3-carboxamide

• ChemBase编号: 653774
• 分子式: C24H31FN2O2
• 平均质量: 398.5135432
• 单一同位素质量: 398.23695646
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C24H31FN2O2/c1-18(2)13-26-24(28)21-11-20(17-29-23-10-6-9-22(25)12-23)15-27(16-21)14-19-7-4-3-5-8-19/h3-10,12,18,20-21H,11,13-17H2,1-2H3,(H,26,28)/t20-,21+/m0/s1
• InChIKey: WDVUSMWLNGJBLR-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-5-(3-fluorophenoxymethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-5-(3-fluorophenoxymethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-5-[(3-fluorophenoxy)methyl]-N-isobutyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.180458
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0456468
• LogD (pH = 7.4): 2.63451
• Log P: 4.251402
• 摩尔折射率: 114.0695 cm^3
• 极化性: 44.350857 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 4.94
• LOG S: -4.61
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7