methyl[2-(4-methylphenoxy)ethyl]{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

• ChemBase编号: 442947
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(c(n2c(n1)scc2)CN(CCOc1ccc(cc1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)CCOc1ccc(cc1)C
• InChI: InChI=1S/C22H28N4O2S/c1-17-6-8-18(9-7-17)28-14-12-24(2)16-19-20(23-22-26(19)13-15-29-22)21(27)25-10-4-3-5-11-25/h6-9,13,15H,3-5,10-12,14,16H2,1-2H3
• InChIKey: CJVIRGYLXZZCJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(4-methylphenoxy)ethyl]{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• IUPAC传统名: methyl[2-(4-methylphenoxy)ethyl]{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: N-methyl-2-(4-methylphenoxy)-N-{[6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5359861
• LogD (pH = 7.4): 3.0869591
• Log P: 3.3463285
• 摩尔折射率: 128.1678 cm^3
• 极化性: 44.22337 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.82
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 7