1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 460321
• 分子式: C19H17F3N4O
• 平均质量: 374.3596896
• 单一同位素质量: 374.13544584
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C19H17F3N4O/c20-19(21,22)14-5-3-12(4-6-14)16(27)13-2-1-9-26(10-13)18-15-7-8-23-17(15)24-11-25-18/h3-8,11,13H,1-2,9-10H2,(H,23,24,25)
• InChIKey: CGAWCGBZOHMJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: [1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 13.45668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6352513
• LogD (pH = 7.4): 3.912848
• Log P: 4.0795665
• 摩尔折射率: 96.5222 cm^3
• 极化性: 35.223667 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -4.89
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3