(3R,5S)-1-benzyl-N-[3-(dimethylamino)propyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 775569
• 分子式: C26H34F3N3O2
• 平均质量: 477.5622696
• 单一同位素质量: 477.260312
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C26H34F3N3O2/c1-31(2)13-7-12-30-25(33)22-14-21(17-32(18-22)16-20-8-4-3-5-9-20)19-34-24-11-6-10-23(15-24)26(27,28)29/h3-6,8-11,15,21-22H,7,12-14,16-19H2,1-2H3,(H,30,33)/t21-,22+/m0/s1
• InChIKey: YZXAGSVIMSHMJQ-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N-[3-(dimethylamino)propyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N-[3-(dimethylamino)propyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-N-[3-(dimethylamino)propyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.959337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7181032
• LogD (pH = 7.4): 0.29285374
• Log P: 3.8208494
• 摩尔折射率: 128.9671 cm^3
• 极化性: 49.011776 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.2
• LOG S: -4.46
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9