(3R,5S)-1-benzyl-N-[2-(dimethylamino)ethyl]-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide

• ChemBase编号: 739849
• 分子式: C24H32FN3O2
• 平均质量: 413.5281832
• 单一同位素质量: 413.2478555
• SMILES: [C@H]1(C(=O)NCCN(C)C)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C24H32FN3O2/c1-27(2)12-11-26-24(29)21-13-20(18-30-23-10-6-9-22(25)14-23)16-28(17-21)15-19-7-4-3-5-8-19/h3-10,14,20-21H,11-13,15-18H2,1-2H3,(H,26,29)/t20-,21+/m0/s1
• InChIKey: WYQRVLAHTPLTTH-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.152605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0681539
• LogD (pH = 7.4): 0.26920357
• Log P: 3.0257432
• 摩尔折射率: 118.3444 cm^3
• 极化性: 45.87786 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -2.94
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8