N,N-diethyl-1-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 387204
• 分子式: C21H26F3N5O2
• 平均质量: 437.4586496
• 单一同位素质量: 437.20385976
• SMILES: c1(nnn(c1)C1CCN(C(=O)Cc2cc(C(F)(F)F)ccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCN(CC1)C(=O)Cc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C21H26F3N5O2/c1-3-27(4-2)20(31)18-14-29(26-25-18)17-8-10-28(11-9-17)19(30)13-15-6-5-7-16(12-15)21(22,23)24/h5-7,12,14,17H,3-4,8-11,13H2,1-2H3
• InChIKey: BSPXFDJMCOGEMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-(1-{[3-(trifluoromethyl)phenyl]acetyl}-4-piperidinyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3835773
• LogD (pH = 7.4): 2.3835773
• Log P: 2.3835773
• 摩尔折射率: 121.7333 cm^3
• 极化性: 40.58653 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.92
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4