(3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 845455
• 分子式: C25H31F3N2O4
• 平均质量: 480.5198496
• 单一同位素质量: 480.22359214
• SMILES: [C@H]1(C(=O)NCCCOC)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: COCCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccc(cc1)O
• InChI: InChI=1S/C25H31F3N2O4/c1-33-11-3-10-29-24(32)20-12-19(15-30(16-20)14-18-6-8-22(31)9-7-18)17-34-23-5-2-4-21(13-23)25(26,27)28/h2,4-9,13,19-20,31H,3,10-12,14-17H2,1H3,(H,29,32)/t19-,20+/m0/s1
• InChIKey: NEEQCHMNWLWDJU-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(3-methoxypropyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-(4-hydroxybenzyl)-N-(3-methoxypropyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.562851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42915905
• LogD (pH = 7.4): 2.1319516
• Log P: 3.1522243
• 摩尔折射率: 123.9724 cm^3
• 极化性: 47.029354 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 4.22
• LOG S: -4.87
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9