(3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-[4-(4-fluorophenyl)phenyl]piperidine hydrochloride

• ChemBase编号: 165559
• 分子式: C25H25ClFNO3
• 平均质量: 441.9223032
• 单一同位素质量: 441.15069957
• SMILES: C1NC[C@H]([C@@H](C1)c1ccc(cc1)c1ccc(cc1)F)COc1ccc2c(c1)OCO2.Cl
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C25H24FNO3.ClH/c26-21-7-5-18(6-8-21)17-1-3-19(4-2-17)23-11-12-27-14-20(23)15-28-22-9-10-24-25(13-22)30-16-29-24;/h1-10,13,20,23,27H,11-12,14-16H2;1H/t20-,23-;/m0./s1
• InChIKey: LXCDAUDXYHUOFQ-WCRWPNQISA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-[4-(4-fluorophenyl)phenyl]piperidine hydrochloride
• IUPAC传统名: (3S,4R)-3-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-[4-(4-fluorophenyl)phenyl]piperidine hydrochloride
• 别名: (3R,4S)-rel-3-[(1,3-Benzodioxol-5-yloxy)methyl]-4-(4'-fluoro[1,1'-biphenyl]-4-yl)-piperidine Hydrochloride; rac-trans-4-Defluoro-4-(4-fluorophenyl) Paroxetine Hydrochloride

登记号

• CAS号: 1217655-87-2
• PubChem SID: 162259692
• PubChem CID: 50998253

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5923421
• LogD (pH = 7.4): 2.4782455
• Log P: 4.795474
• 摩尔折射率: 113.1599 cm^3
• 极化性: 45.426136 Å^3
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D228690

rac-trans-4-Defluoro-4-(4-fluorophenyl)paroxetine is a Paroxetine (P205750) related compund B.