(3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 648424
• 分子式: C17H24F3N3O2
• 平均质量: 359.3865696
• 单一同位素质量: 359.18206168
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)Cc1c(OC(F)(F)F)cccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C17H24F3N3O2/c1-21-6-8-23(9-7-21)14-11-22(12-15(14)24)10-13-4-2-3-5-16(13)25-17(18,19)20/h2-5,14-15,24H,6-12H2,1H3/t14-,15-/m0/s1
• InChIKey: SWXRXHVGKOFCTN-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-[2-(trifluoromethoxy)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2553678
• LogD (pH = 7.4): 1.50432
• Log P: 2.4694254
• 摩尔折射率: 85.4039 cm^3
• 极化性: 34.231483 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.26
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5