1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-3-[(methylsulfanyl)methyl]piperidine

• ChemBase编号: 669807
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(C(=O)N2CC(CSC)CCC2)cn2c(nc(c2)C)cc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C16H21N3OS/c1-12-8-19-10-14(5-6-15(19)17-12)16(20)18-7-3-4-13(9-18)11-21-2/h5-6,8,10,13H,3-4,7,9,11H2,1-2H3
• InChIKey: IIUNTVUNHPUCPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-3-[(methylsulfanyl)methyl]piperidine
• IUPAC传统名: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-3-[(methylsulfanyl)methyl]piperidine
• 别名: 2-methyl-6-({3-[(methylthio)methyl]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): 0.9968288
• LogD (pH = 7.4): 1.6268594
• Log P: 1.6475077
• 摩尔折射率: 88.5228 cm^3
• 极化性: 33.107536 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: 1.43
• LOG S: -2.63
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 3