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

• ChemBase编号: 486778
• 分子式: C18H22N4OS2
• 平均质量: 374.52348
• 单一同位素质量: 374.12350334
• SMILES: c1(nc2n(c1CNC(c1sccc1)C)ccs2)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC(c1cccs1)C)ccs2)N1CCCCC1
• InChI: InChI=1S/C18H22N4OS2/c1-13(15-6-5-10-24-15)19-12-14-16(20-18-22(14)9-11-25-18)17(23)21-7-3-2-4-8-21/h5-6,9-11,13,19H,2-4,7-8,12H2,1H3
• InChIKey: GEILZHMRLYUJFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7849857
• LogD (pH = 7.4): 2.446663
• Log P: 2.859739
• 摩尔折射率: 113.201 cm^3
• 极化性: 38.613655 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -4.35
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5