1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(thian-4-yl)piperazine

• ChemBase编号: 390173
• 分子式: C18H23FN4OS
• 平均质量: 362.4648232
• 单一同位素质量: 362.1576606
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2F)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C18H23FN4OS/c1-13-2-5-23-15(12-13)20-16(17(23)19)18(24)22-8-6-21(7-9-22)14-3-10-25-11-4-14/h2,5,12,14H,3-4,6-11H2,1H3
• InChIKey: YLVCDGROZKIEQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(thian-4-yl)piperazine
• IUPAC传统名: 1-{3-fluoro-7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-(thian-4-yl)piperazine
• 别名: 3-fluoro-7-methyl-2-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30841795
• LogD (pH = 7.4): 1.3310744
• Log P: 1.6880594
• 摩尔折射率: 100.1515 cm^3
• 极化性: 37.28243 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.32
• LOG S: -2.97
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2