1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine

• ChemBase编号: 688968
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C(CCc2n(ccn2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1nccn1C)c1cn2c(n1)scc2
• InChI: InChI=1S/C17H21N5OS/c1-20-9-7-18-15(20)6-5-13-4-2-3-8-22(13)16(23)14-12-21-10-11-24-17(21)19-14/h7,9-13H,2-6,8H2,1H3
• InChIKey: ONEVOFFEXLQYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine
• IUPAC传统名: 1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
• 别名: 6-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}carbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0822626
• LogD (pH = 7.4): 1.7772137
• Log P: 1.8157463
• 摩尔折射率: 105.0699 cm^3
• 极化性: 35.181156 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.26
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4