3-[(3R,4S)-1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 712083
• 分子式: C20H28F4N2O2
• 平均质量: 404.4421328
• 单一同位素质量: 404.20869103
• SMILES: C(c1cc(CN2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)c(cc1)F)(F)(F)F
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C20H28F4N2O2/c21-18-4-3-17(20(22,23)24)12-16(18)14-25-6-5-19(15(13-25)2-1-9-27)26-7-10-28-11-8-26/h3-4,12,15,19,27H,1-2,5-11,13-14H2/t15-,19+/m1/s1
• InChIKey: GDSGRKGCIXTOLS-BEFAXECRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-1-[2-fluoro-5-(trifluoromethyl)benzyl]-4-morpholin-4-ylpiperidin-3-yl}propan-1-ol

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5780973
• LogD (pH = 7.4): 1.6433971
• Log P: 2.675281
• 摩尔折射率: 100.8635 cm^3
• 极化性: 37.943096 Å^3
• 极化表面积: 35.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.83
• 极化表面积: 35.94 Å^2