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

• ChemBase编号: 416650
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N1CC(C(=O)C)CCC1
• Canonical SMILES: CC(=O)C1CCCN(C1)C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O2/c1-12(26)14-5-3-7-24(10-14)17(27)16-11-25(23-22-16)9-13-4-2-6-15(8-13)18(19,20)21/h2,4,6,8,11,14H,3,5,7,9-10H2,1H3
• InChIKey: KVIPIBMITNYPQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.25197
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.865038
• LogD (pH = 7.4): 2.865038
• Log P: 2.865038
• 摩尔折射率: 104.1835 cm^3
• 极化性: 33.90124 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -4.34
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4