4-[(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methyl]morpholine

• ChemBase编号: 631684
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: C(c1c(CN2CCC(CN3CCOCC3)CC2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CN1CCC(CC1)CN1CCOCC1)(F)F
• InChI: InChI=1S/C18H25F3N2O/c19-18(20,21)17-4-2-1-3-16(17)14-22-7-5-15(6-8-22)13-23-9-11-24-12-10-23/h1-4,15H,5-14H2
• InChIKey: IQXKNUVLCJFWFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)methyl]morpholine
• 别名: 4-({1-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8115805
• LogD (pH = 7.4): 1.6232759
• Log P: 3.0613976
• 摩尔折射率: 89.918 cm^3
• 极化性: 33.849785 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.86
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5