1-{1-[(2,3,4-trifluorophenyl)methyl]azetidin-3-yl}piperidine

• ChemBase编号: 853261
• 分子式: C15H19F3N2
• 平均质量: 284.3199696
• 单一同位素质量: 284.15003328
• SMILES: N1(Cc2c(c(c(cc2)F)F)F)CC(N2CCCCC2)C1
• Canonical SMILES: Fc1c(ccc(c1F)F)CN1CC(C1)N1CCCCC1
• InChI: InChI=1S/C15H19F3N2/c16-13-5-4-11(14(17)15(13)18)8-19-9-12(10-19)20-6-2-1-3-7-20/h4-5,12H,1-3,6-10H2
• InChIKey: CMZURHAFDFYNCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,3,4-trifluorophenyl)methyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[(2,3,4-trifluorophenyl)methyl]azetidin-3-yl}piperidine
• 别名: 1-[1-(2,3,4-trifluorobenzyl)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): 0.30380967
• LogD (pH = 7.4): 2.0682535
• Log P: 3.100001
• 摩尔折射率: 73.1122 cm^3
• 极化性: 27.537292 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.87
• LOG S: -1.86
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 3