1-{imidazo[1,2-a]pyridine-3-carbonyl}-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine

• ChemBase编号: 847651
• 分子式: C22H22F3N3O
• 平均质量: 401.4247896
• 单一同位素质量: 401.171497
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CC(CCc2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cnc2n1cccc2)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O/c23-22(24,25)18-7-3-5-16(13-18)9-10-17-6-4-11-27(15-17)21(29)19-14-26-20-8-1-2-12-28(19)20/h1-3,5,7-8,12-14,17H,4,6,9-11,15H2
• InChIKey: CPSRUBXDUHCHST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[1,2-a]pyridine-3-carbonyl}-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• IUPAC传统名: 1-{imidazo[1,2-a]pyridine-3-carbonyl}-3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine
• 别名: 3-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.011837
• LogD (pH = 7.4): 4.092518
• Log P: 4.093672
• 摩尔折射率: 106.57 cm^3
• 极化性: 38.813797 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.8
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5