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

• ChemBase编号: 565593
• 分子式: C20H24F3N5O3
• 平均质量: 439.4314696
• 单一同位素质量: 439.18312431
• SMILES: c1(nnn(c1)C1CCN(CC1)Cc1ccc(OC(F)(F)F)cc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C20H24F3N5O3/c21-20(22,23)31-17-3-1-15(2-4-17)13-26-7-5-16(6-8-26)28-14-18(24-25-28)19(29)27-9-11-30-12-10-27/h1-4,14,16H,5-13H2
• InChIKey: QTDVYTGCMVUCNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.013561747
• LogD (pH = 7.4): 1.7875966
• Log P: 2.6679633
• 摩尔折射率: 114.0267 cm^3
• 极化性: 39.71757 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.96
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5