(3R,5S)-1-benzyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 850053
• 分子式: C28H36F3N3O2
• 平均质量: 503.5995496
• 单一同位素质量: 503.27596207
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: CN1CCCC1CCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccccc1
• InChI: InChI=1S/C28H36F3N3O2/c1-33-14-6-10-25(33)12-13-32-27(35)23-15-22(18-34(19-23)17-21-7-3-2-4-8-21)20-36-26-11-5-9-24(16-26)28(29,30)31/h2-5,7-9,11,16,22-23,25H,6,10,12-15,17-20H2,1H3,(H,32,35)/t22-,23+,25?/m0/s1
• InChIKey: NCIHLODGBQIQQT-YGHPRADISA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.952894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2690754
• LogD (pH = 7.4): 0.7090708
• Log P: 4.286414
• 摩尔折射率: 136.1783 cm^3
• 极化性: 51.96143 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.71
• LOG S: -5.02
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9