1-({2-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl}methyl)piperidin-4-one

• ChemBase编号: 699287
• 分子式: C17H16F3N3O
• 平均质量: 335.3236496
• 单一同位素质量: 335.12454681
• SMILES: c1(nc(C(F)(F)F)ccn1)c1c(CN2CCC(=O)CC2)cccc1
• Canonical SMILES: O=C1CCN(CC1)Cc1ccccc1c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O/c18-17(19,20)15-5-8-21-16(22-15)14-4-2-1-3-12(14)11-23-9-6-13(24)7-10-23/h1-5,8H,6-7,9-11H2
• InChIKey: HHIBZEMJXFRNNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl}methyl)piperidin-4-one
• IUPAC传统名: 1-({2-[4-(trifluoromethyl)pyrimidin-2-yl]phenyl}methyl)piperidin-4-one
• 别名: 1-{2-[4-(trifluoromethyl)-2-pyrimidinyl]benzyl}-4-piperidinone

理论计算性质

JChem

• Acid pKa: 17.929935
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.588379
• LogD (pH = 7.4): 3.5885599
• Log P: 3.6416516
• 摩尔折射率: 94.7532 cm^3
• 极化性: 31.747475 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -2.45
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4