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

• ChemBase编号: 523737
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: c1(C(=O)N2CCC(Sc3ccc(cc3)C)CC2)cn2c(nc(c2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C21H23N3OS/c1-15-3-6-18(7-4-15)26-19-9-11-23(12-10-19)21(25)17-5-8-20-22-16(2)13-24(20)14-17/h3-8,13-14,19H,9-12H2,1-2H3
• InChIKey: OBVFQFVNDKFLLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-[(4-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-[(4-methylphenyl)sulfanyl]piperidine
• 别名: 2-methyl-6-({4-[(4-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): 2.2821398
• LogD (pH = 7.4): 2.912225
• Log P: 2.932877
• 摩尔折射率: 108.8192 cm^3
• 极化性: 40.768787 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: 3.3
• LOG S: -4.68
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3