3-fluoro-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 742367
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1nc2n(c1F)cccc2)CCc1ccccc1
• InChI: InChI=1S/C22H25FN4O/c1-25-14-11-18(12-15-25)26(16-10-17-7-3-2-4-8-17)22(28)20-21(23)27-13-6-5-9-19(27)24-20/h2-9,13,18H,10-12,14-16H2,1H3
• InChIKey: WJUUNVQHSZPXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.22239096
• LogD (pH = 7.4): 1.5480932
• Log P: 2.5147986
• 摩尔折射率: 109.4258 cm^3
• 极化性: 40.904583 Å^3
• 极化表面积: 40.85 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: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.23
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5