4-(1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 329415
• 分子式: C18H23FN4OS
• 平均质量: 362.4648232
• 单一同位素质量: 362.1576606
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C18H23FN4OS/c1-13-3-2-4-15-20-16(17(19)23(13)15)18(24)22-7-5-14(6-8-22)21-9-11-25-12-10-21/h2-4,14H,5-12H2,1H3
• InChIKey: RIUIFTGUSWYIEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-4-yl)thiomorpholine
• 别名: 3-fluoro-5-methyl-2-[(4-thiomorpholin-4-ylpiperidin-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): -1.7950448
• LogD (pH = 7.4): -0.040177498
• Log P: 1.0623845
• 摩尔折射率: 100.568 cm^3
• 极化性: 37.283203 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: 1.25
• LOG S: -2.91
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2