4-[1-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]morpholine

• ChemBase编号: 648607
• 分子式: C20H24F3N5O2
• 平均质量: 423.4320696
• 单一同位素质量: 423.18820969
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1cccc(c1)C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C20H24F3N5O2/c21-20(22,23)16-3-1-2-15(12-16)13-26-6-4-17(5-7-26)28-14-18(24-25-28)19(29)27-8-10-30-11-9-27/h1-3,12,14,17H,4-11,13H2
• InChIKey: SVOLBGUYWCZYNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carbonyl]morpholine
• IUPAC传统名: 4-[1-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-1,2,3-triazole-4-carbonyl]morpholine
• 别名: 4-[(1-{1-[3-(trifluoromethyl)benzyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.04883589
• LogD (pH = 7.4): 1.7156115
• Log P: 2.1147
• 摩尔折射率: 116.9301 cm^3
• 极化性: 38.954662 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.29
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4