methyl[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine

• ChemBase编号: 6154
• 分子式: C17H18F3NO
• 平均质量: 309.3261296
• 单一同位素质量: 309.13404886
• SMILES: FC(F)(F)c1ccc(cc1)O[C@@H](CCNC)c1ccccc1
• Canonical SMILES: CNCC[C@@H](c1ccccc1)Oc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
• InChIKey: RTHCYVBBDHJXIQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine
• IUPAC传统名: fluval
• 别名: (3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

登记号

• PubChem SID: 99445015; 160969579
• PubChem CID: 1548968

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.967355
• LogD (pH = 7.4): 1.8271408
• Log P: 4.1732197
• 摩尔折射率: 80.3675 cm^3
• 极化性: 30.439018 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.09
• LOG S: -5.26
• 溶解度: 1.70e-03 g/l

详细说明

DrugBank - DB08544

Drug information: experimental