3-(pyrrolidin-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine

• ChemBase编号: 683649
• 分子式: C17H23F3N2
• 平均质量: 312.3731296
• 单一同位素质量: 312.18133341
• SMILES: C(c1c(CN2CC(N3CCCC3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CN1CCCC(C1)N1CCCC1)(F)F
• InChI: InChI=1S/C17H23F3N2/c18-17(19,20)16-8-2-1-6-14(16)12-21-9-5-7-15(13-21)22-10-3-4-11-22/h1-2,6,8,15H,3-5,7,9-13H2
• InChIKey: XUWQVDJVFZEIPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyrrolidin-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(pyrrolidin-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine
• 别名: 3-(1-pyrrolidinyl)-1-[2-(trifluoromethyl)benzyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.14115673
• LogD (pH = 7.4): 1.2014655
• Log P: 3.6824975
• 摩尔折射率: 83.3457 cm^3
• 极化性: 31.286087 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: 4.09
• LOG S: -2.36
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3