1-(1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-2-phenylethan-1-one

• ChemBase编号: 366666
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nc2n(c1F)cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H20FN3O2/c22-20-19(23-18-10-4-5-12-25(18)20)21(27)24-11-6-9-16(14-24)17(26)13-15-7-2-1-3-8-15/h1-5,7-8,10,12,16H,6,9,11,13-14H2
• InChIKey: CSWOKYZIPUJXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-2-phenylethan-1-one
• IUPAC传统名: 1-(1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-2-phenylethanone
• 别名: 1-{1-[(3-fluoroimidazo[1,2-a]pyridin-2-yl)carbonyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.39579
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8677692
• LogD (pH = 7.4): 2.8678408
• Log P: 2.8678417
• 摩尔折射率: 101.108 cm^3
• 极化性: 37.63072 Å^3
• 极化表面积: 54.68 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: 0
• Log P: 1.67
• LOG S: -3.29
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 4