3-(pyridin-3-yl)-1-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 399553
• 分子式: C21H21F3N2O2
• 平均质量: 390.3988496
• 单一同位素质量: 390.15551258
• SMILES: N1(C(=O)CCc2cnccc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F)CCc1cccnc1
• InChI: InChI=1S/C21H21F3N2O2/c22-21(23,24)18-8-6-16(7-9-18)20(28)17-4-2-12-26(14-17)19(27)10-5-15-3-1-11-25-13-15/h1,3,6-9,11,13,17H,2,4-5,10,12,14H2
• InChIKey: ZOEBIIGZYAEAFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.354885
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2474937
• LogD (pH = 7.4): 3.3380833
• Log P: 3.3394055
• 摩尔折射率: 99.444 cm^3
• 极化性: 37.1656 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.64
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5