2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 486755
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12nc(CC(=O)N3C(CCn4cncc4)CCCC3)cn1ccs2
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C17H21N5OS/c23-16(11-14-12-21-9-10-24-17(21)19-14)22-6-2-1-3-15(22)4-7-20-8-5-18-13-20/h5,8-10,12-13,15H,1-4,6-7,11H2
• InChIKey: NNZNFGYLZOGQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-{imidazo[2,1-b][1,3]thiazol-6-yl}-1-{2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 6-(2-{2-[2-(1H-imidazol-1-yl)ethyl]-1-piperidinyl}-2-oxoethyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 摩尔折射率: 104.6817 cm^3
• 极化性: 35.4589 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7878481
• LogD (pH = 7.4): 1.2654504
• Log P: 1.3342787

Provided by Chembridge

• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.69