4-[1-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)ethyl]morpholine

• ChemBase编号: 367416
• 分子式: C19H27F3N2O
• 平均质量: 356.4256896
• 单一同位素质量: 356.20754815
• SMILES: C(c1cc(CN2CCC(C(N3CCOCC3)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H27F3N2O/c1-15(24-9-11-25-12-10-24)17-5-7-23(8-6-17)14-16-3-2-4-18(13-16)19(20,21)22/h2-4,13,15,17H,5-12,14H2,1H3
• InChIKey: KXIHUZJVDVYACP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)ethyl]morpholine
• IUPAC传统名: 4-[1-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)ethyl]morpholine
• 别名: 4-(1-{1-[3-(trifluoromethyl)benzyl]-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): -1.4576359
• LogD (pH = 7.4): 1.9345424
• Log P: 3.4779725
• 摩尔折射率: 94.3368 cm^3
• 极化性: 35.678238 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: 2.89
• LOG S: -3.26
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5