4-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 430377
• 分子式: C19H19F3N2O
• 平均质量: 348.3621696
• 单一同位素质量: 348.1449479
• SMILES: C(c1ccc(C(=O)C2CN(Cc3ccncc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H19F3N2O/c20-19(21,22)17-5-3-15(4-6-17)18(25)16-2-1-11-24(13-16)12-14-7-9-23-10-8-14/h3-10,16H,1-2,11-13H2
• InChIKey: NUIGUSQLVUEDRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyridine
• 别名: [1-(4-pyridinylmethyl)-3-piperidinyl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.454994
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2570212
• LogD (pH = 7.4): 2.99467
• Log P: 3.558076
• 摩尔折射率: 90.4625 cm^3
• 极化性: 33.745594 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: -3.53
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4