3-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 593325
• 分子式: C19H19F3N2O
• 平均质量: 348.3621696
• 单一同位素质量: 348.1449479
• SMILES: C(c1cc(C(=O)C2CN(Cc3cnccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H19F3N2O/c20-19(21,22)17-7-1-5-15(10-17)18(25)16-6-3-9-24(13-16)12-14-4-2-8-23-11-14/h1-2,4-5,7-8,10-11,16H,3,6,9,12-13H2
• InChIKey: MWTZCJSNENNJGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyridine
• 别名: [1-(3-pyridinylmethyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.359005
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3703655
• LogD (pH = 7.4): 3.0777209
• Log P: 3.558076
• 摩尔折射率: 90.4625 cm^3
• 极化性: 33.74598 Å^3
• 极化表面积: 33.2 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: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.52
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4