N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 671410
• 分子式: C22H22F3N5O2
• 平均质量: 445.4375896
• 单一同位素质量: 445.17255963
• SMILES: c12n(cc(n1)CCNC(=O)C1CN(C(=O)CC1)Cc1cc(C(F)(F)F)ccc1)cccn2
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)NCCc1cn2c(n1)nccc2
• InChI: InChI=1S/C22H22F3N5O2/c23-22(24,25)17-4-1-3-15(11-17)12-30-13-16(5-6-19(30)31)20(32)26-9-7-18-14-29-10-2-8-27-21(29)28-18/h1-4,8,10-11,14,16H,5-7,9,12-13H2,(H,26,32)
• InChIKey: GMNDRJMXMUVLSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.013353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.361107
• LogD (pH = 7.4): 1.363321
• Log P: 1.3633493
• 摩尔折射率: 112.6681 cm^3
• 极化性: 41.38174 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -5.1
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 6