1-methyl-4-(1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)piperazine

• ChemBase编号: 592279
• 分子式: C17H24F3N3
• 平均质量: 327.3877696
• 单一同位素质量: 327.19223244
• SMILES: C(c1cc(CN2CC(N3CCN(CC3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H24F3N3/c1-21-7-9-23(10-8-21)16-5-6-22(13-16)12-14-3-2-4-15(11-14)17(18,19)20/h2-4,11,16H,5-10,12-13H2,1H3
• InChIKey: PDQNVGSNGUSHDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-methyl-4-(1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)piperazine
• 别名: 1-methyl-4-{1-[3-(trifluoromethyl)benzyl]pyrrolidin-3-yl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0226984
• LogD (pH = 7.4): 1.0680298
• Log P: 2.606457
• 摩尔折射率: 87.2102 cm^3
• 极化性: 32.815506 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.94
• LOG S: -1.38
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4