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

• ChemBase编号: 446677
• 分子式: C16H21F3N2
• 平均质量: 298.3465496
• 单一同位素质量: 298.16568334
• SMILES: N1(CC(N2CCCCC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)CN1CC(C1)N1CCCCC1)(F)F
• InChI: InChI=1S/C16H21F3N2/c17-16(18,19)14-6-4-5-13(9-14)10-20-11-15(12-20)21-7-2-1-3-8-21/h4-6,9,15H,1-3,7-8,10-12H2
• InChIKey: WPSMJYNETQPGOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.57829565
• LogD (pH = 7.4): 2.303961
• Log P: 3.549744
• 摩尔折射率: 78.4367 cm^3
• 极化性: 29.457108 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: 2.42
• LOG S: -2.44
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4