3-(pyridin-2-yl)-1-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 861357
• 分子式: C21H21F3N2O2
• 平均质量: 390.3988496
• 单一同位素质量: 390.15551258
• SMILES: N1(C(=O)CCc2ncccc2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F)CCc1ccccn1
• InChI: InChI=1S/C21H21F3N2O2/c22-21(23,24)17-7-3-5-15(13-17)20(28)16-6-4-12-26(14-16)19(27)10-9-18-8-1-2-11-25-18/h1-3,5,7-8,11,13,16H,4,6,9-10,12,14H2
• InChIKey: LYYDWYHEWIBKOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.258911
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.167162
• LogD (pH = 7.4): 3.2127063
• Log P: 3.2133214
• 摩尔折射率: 99.0202 cm^3
• 极化性: 37.1662 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: -5.0
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5