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

• ChemBase编号: 594887
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: CN(C(=O)CCC1CCCN(C1)C(=O)c1nc2n(c1F)cccc2)C
• InChI: InChI=1S/C18H23FN4O2/c1-21(2)15(24)9-8-13-6-5-10-22(12-13)18(25)16-17(19)23-11-4-3-7-14(23)20-16/h3-4,7,11,13H,5-6,8-10,12H2,1-2H3
• InChIKey: ZOGZUGNECTVOOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8994298
• LogD (pH = 7.4): 0.8995014
• Log P: 0.8995023
• 摩尔折射率: 93.7037 cm^3
• 极化性: 34.74504 Å^3
• 极化表面积: 57.92 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: 0.02
• LOG S: -3.05
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4