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

• ChemBase编号: 630257
• 分子式: C17H23F3N2
• 平均质量: 312.3731296
• 单一同位素质量: 312.18133341
• SMILES: C(c1ccc(CN2CC(N3CCCC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)CN1CCCC(C1)N1CCCC1)(F)F
• InChI: InChI=1S/C17H23F3N2/c18-17(19,20)15-7-5-14(6-8-15)12-21-9-3-4-16(13-21)22-10-1-2-11-22/h5-8,16H,1-4,9-13H2
• InChIKey: CJHNRPOOLDZZBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.121051446
• LogD (pH = 7.4): 1.0849478
• Log P: 3.6824975
• 摩尔折射率: 83.3457 cm^3
• 极化性: 31.286077 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: -2.77
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3