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

• ChemBase编号: 836520
• 分子式: C17H16F3N3O
• 平均质量: 335.3236496
• 单一同位素质量: 335.12454681
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)CC(c2ncncc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C17H16F3N3O/c18-17(19,20)14-5-3-12(4-6-14)16(24)23-9-1-2-13(10-23)15-7-8-21-11-22-15/h3-8,11,13H,1-2,9-10H2
• InChIKey: OCKDFRLXDYUAJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}pyrimidine
• IUPAC传统名: 4-{1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}pyrimidine
• 别名: 4-{1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.782529
• LogD (pH = 7.4): 2.7825558
• Log P: 2.782556
• 摩尔折射率: 83.8015 cm^3
• 极化性: 30.542765 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.85
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3