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

• ChemBase编号: 761346
• 分子式: C20H24F3N5O2
• 平均质量: 423.4320696
• 单一同位素质量: 423.18820969
• SMILES: c1(nnn(c1)C1CN(Cc2ccc(C(F)(F)F)cc2)CCC1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCN(C1)Cc1ccc(cc1)C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C20H24F3N5O2/c21-20(22,23)16-5-3-15(4-6-16)12-26-7-1-2-17(13-26)28-14-18(24-25-28)19(29)27-8-10-30-11-9-27/h3-6,14,17H,1-2,7-13H2
• InChIKey: LFXQSKPUEDGKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)-1H-1,2,3-triazole-4-carbonyl]morpholine
• IUPAC传统名: 4-[1-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)-1,2,3-triazole-4-carbonyl]morpholine
• 别名: 4-[(1-{1-[4-(trifluoromethyl)benzyl]-3-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): 0.030151244
• LogD (pH = 7.4): 1.8010806
• Log P: 2.572103
• 摩尔折射率: 116.7093 cm^3
• 极化性: 38.954617 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: 1.89
• LOG S: -3.31
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4