1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-[(3-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 622959
• 分子式: C20H20FN3OS
• 平均质量: 369.4557032
• 单一同位素质量: 369.1311115
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1nc2n(c1F)cccc2
• InChI: InChI=1S/C20H20FN3OS/c1-14-5-4-6-16(13-14)26-15-8-11-23(12-9-15)20(25)18-19(21)24-10-3-2-7-17(24)22-18/h2-7,10,13,15H,8-9,11-12H2,1H3
• InChIKey: XZKUQEAQOBDLDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-[(3-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-{3-fluoroimidazo[1,2-a]pyridine-2-carbonyl}-4-[(3-methylphenyl)sulfanyl]piperidine
• 别名: 3-fluoro-2-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.218751
• LogD (pH = 7.4): 3.2188225
• Log P: 3.2188234
• 摩尔折射率: 104.0266 cm^3
• 极化性: 38.67091 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.52
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3