1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 427124
• 分子式: C19H27F3N2O2
• 平均质量: 372.4250896
• 单一同位素质量: 372.20246277
• SMILES: N1(C(=O)Cc2c(C(F)(F)F)cccc2)C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H27F3N2O2/c1-23(2)17-9-10-24(13-15(17)7-5-11-25)18(26)12-14-6-3-4-8-16(14)19(20,21)22/h3-4,6,8,15,17,25H,5,7,9-13H2,1-2H3/t15-,17+/m1/s1
• InChIKey: JTFQIAKDCGVIGW-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
• 别名: 3-((3R*,4S*)-4-(dimethylamino)-1-{[2-(trifluoromethyl)phenyl]acetyl}piperidin-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3656647
• LogD (pH = 7.4): -0.40353563
• Log P: 2.0878406
• 摩尔折射率: 95.9531 cm^3
• 极化性: 36.0831 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.54
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7