4-({1-[(2,3,4-trifluorophenyl)methyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 460846
• 分子式: C17H23F3N2O
• 平均质量: 328.3725296
• 单一同位素质量: 328.17624803
• SMILES: N1(Cc2c(c(c(cc2)F)F)F)C(CN2CCOCC2)CCCC1
• Canonical SMILES: Fc1ccc(c(c1F)F)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C17H23F3N2O/c18-15-5-4-13(16(19)17(15)20)11-22-6-2-1-3-14(22)12-21-7-9-23-10-8-21/h4-5,14H,1-3,6-12H2
• InChIKey: IVUMFVIRKPDJDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(2,3,4-trifluorophenyl)methyl]piperidin-2-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[(2,3,4-trifluorophenyl)methyl]piperidin-2-yl}methyl)morpholine
• 别名: 4-{[1-(2,3,4-trifluorobenzyl)piperidin-2-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9220804
• LogD (pH = 7.4): 2.618197
• Log P: 3.0530257
• 摩尔折射率: 84.1557 cm^3
• 极化性: 31.930277 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.44
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4