1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-[(2-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 396676
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: c1(n2c(nc1C)ccc(c2)C)C(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccc2n(c1)c(c(n2)C)C(=O)N1CCC(CC1)Sc1ccccc1C
• InChI: InChI=1S/C22H25N3OS/c1-15-8-9-20-23-17(3)21(25(20)14-15)22(26)24-12-10-18(11-13-24)27-19-7-5-4-6-16(19)2/h4-9,14,18H,10-13H2,1-3H3
• InChIKey: VLSWWCQAYIRJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-[(2-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-{2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl}-4-[(2-methylphenyl)sulfanyl]piperidine
• 别名: 2,6-dimethyl-3-({4-[(2-methylphenyl)thio]piperidin-1-yl}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): 3.2454557
• LogD (pH = 7.4): 3.3645325
• Log P: 3.3662996
• 摩尔折射率: 113.7379 cm^3
• 极化性: 42.53922 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: 4.4
• LOG S: -5.72
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3