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

• ChemBase编号: 349694
• 分子式: C26H34F3N3O3
• 平均质量: 493.5616696
• 单一同位素质量: 493.25522662
• SMILES: [C@H]1(C(=O)NCCCN(C)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: CN(CCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C26H34F3N3O3/c1-31(2)12-4-11-30-25(34)21-13-20(16-32(17-21)15-19-7-9-23(33)10-8-19)18-35-24-6-3-5-22(14-24)26(27,28)29/h3,5-10,14,20-21,33H,4,11-13,15-18H2,1-2H3,(H,30,34)/t20-,21+/m0/s1
• InChIKey: URWAMEBPFCIGDI-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.751298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8268032
• LogD (pH = 7.4): 0.31464604
• Log P: 2.8085487
• 摩尔折射率: 130.948 cm^3
• 极化性: 49.652905 Å^3
• 极化表面积: 65.04 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: 4.53
• LOG S: -4.18
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 9