1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 739169
• 分子式: C20H21F3N2O2
• 平均质量: 378.3881496
• 单一同位素质量: 378.15551258
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)c(cc([nH]1)C)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)C(=O)c1[nH]c(cc1C)C
• InChI: InChI=1S/C20H21F3N2O2/c1-12-10-13(2)24-17(12)19(27)25-9-3-4-15(11-25)18(26)14-5-7-16(8-6-14)20(21,22)23/h5-8,10,15,24H,3-4,9,11H2,1-2H3
• InChIKey: XFGYWKVXVVSZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-3-piperidinyl}[4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 15.054545
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8452117
• LogD (pH = 7.4): 3.8452117
• Log P: 3.8452117
• 摩尔折射率: 97.7757 cm^3
• 极化性: 35.44374 Å^3
• 极化表面积: 53.17 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: 2
• 质子供体: 1
• Log P: 3.98
• LOG S: -6.44
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3