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

• ChemBase编号: 678704
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: c1(c(c(CN2CCC(C(N3CCOCC3)C)CC2)ccc1F)F)F
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C18H25F3N2O/c1-13(23-8-10-24-11-9-23)14-4-6-22(7-5-14)12-15-2-3-16(19)18(21)17(15)20/h2-3,13-14H,4-12H2,1H3
• InChIKey: HYHUBTYVABEBIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0270869
• LogD (pH = 7.4): 1.8821431
• Log P: 3.02823
• 摩尔折射率: 89.0123 cm^3
• 极化性: 33.756542 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: 2.33
• LOG S: -2.68
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4