3-(1H-1,2,4-triazol-1-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 351614
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: N1(C(=O)CCn2ncnc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)CCn1cncn1
• InChI: InChI=1S/C18H19F3N4O2/c19-18(20,21)15-5-3-13(4-6-15)17(27)14-2-1-8-24(10-14)16(26)7-9-25-12-22-11-23-25/h3-6,11-12,14H,1-2,7-10H2
• InChIKey: CZADSRCCXAJXRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,4-triazol-1-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(1,2,4-triazol-1-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: {1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.354876
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9308544
• LogD (pH = 7.4): 1.9310944
• Log P: 1.9310974
• 摩尔折射率: 104.5538 cm^3
• 极化性: 34.14088 Å^3
• 极化表面积: 68.09 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: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.4
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5