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

• ChemBase编号: 736363
• 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(C(c1cc(OC)ccc1)C)C)C(=O)N1CCCCC1
• Canonical SMILES: COc1cccc(c1)C(N(Cc1c(nc2n1ccs2)C(=O)N1CCCCC1)C)C
• InChI: InChI=1S/C22H28N4O2S/c1-16(17-8-7-9-18(14-17)28-3)24(2)15-19-20(23-22-26(19)12-13-29-22)21(27)25-10-5-4-6-11-25/h7-9,12-14,16H,4-6,10-11,15H2,1-3H3
• InChIKey: SSQHCSMUQTYHSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.1722343
• 摩尔折射率: 128.069 cm^3
• 极化性: 44.29515 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3051735
• LogD (pH = 7.4): 2.8854368

Provided by Chembridge

• Log P: 2.79
• LOG S: -3.17
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0