(3R,5S)-N-cyclohexyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 570731
• 分子式: C25H33F3N4O2
• 平均质量: 478.5503296
• 单一同位素质量: 478.25556098
• SMILES: c1(n(ccn1)C)CN1C[C@H](C(=O)NC2CCCCC2)C[C@@H](C1)COc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1nccn1C)NC1CCCCC1
• InChI: InChI=1S/C25H33F3N4O2/c1-31-11-10-29-23(31)16-32-14-18(17-34-22-9-5-6-20(13-22)25(26,27)28)12-19(15-32)24(33)30-21-7-3-2-4-8-21/h5-6,9-11,13,18-19,21H,2-4,7-8,12,14-17H2,1H3,(H,30,33)/t18-,19+/m0/s1
• InChIKey: HQYYZAYTWKXZDE-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-cyclohexyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-cyclohexyl-1-[(1-methylimidazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-cyclohexyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.621105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0577404
• LogD (pH = 7.4): 3.4813614
• Log P: 3.7198882
• 摩尔折射率: 124.2753 cm^3
• 极化性: 47.25171 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.55
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7