2-[2-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyrimidine

• ChemBase编号: 462166
• 分子式: C22H21F3N4O
• 平均质量: 414.4235496
• 单一同位素质量: 414.16674597
• SMILES: n1(c(CN2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C22H21F3N4O/c23-22(24,25)18-8-6-16(7-9-18)20(30)17-4-1-12-28(14-17)15-19-5-2-13-29(19)21-26-10-3-11-27-21/h2-3,5-11,13,17H,1,4,12,14-15H2
• InChIKey: AMMHVSJYXZXGOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)-1H-pyrrol-1-yl]pyrimidine
• IUPAC传统名: 2-[2-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyrrol-1-yl]pyrimidine
• 别名: (1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.454313
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2324195
• LogD (pH = 7.4): 3.937393
• Log P: 4.412544
• 摩尔折射率: 118.8596 cm^3
• 极化性: 40.186104 Å^3
• 极化表面积: 51.02 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: 5
• 质子供体: 0
• Log P: 3.94
• LOG S: -4.74
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5