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

• ChemBase编号: 558078
• 分子式: C17H23F3N2
• 平均质量: 312.3731296
• 单一同位素质量: 312.18133341
• SMILES: C(c1cc(CN2CC(N3CCCCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CN1CCC(C1)N1CCCCC1)(F)F
• InChI: InChI=1S/C17H23F3N2/c18-17(19,20)15-6-4-5-14(11-15)12-21-10-7-16(13-21)22-8-2-1-3-9-22/h4-6,11,16H,1-3,7-10,12-13H2
• InChIKey: YYJRMPFMILXOAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.15900612
• LogD (pH = 7.4): 1.4123559
• Log P: 3.6097035
• 摩尔折射率: 83.3021 cm^3
• 极化性: 31.28608 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.92
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4