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

• ChemBase编号: 322946
• 分子式: C17H21N3OS2
• 平均质量: 347.49814
• 单一同位素质量: 347.11260431
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)n2c(=NCC2)sc1
• Canonical SMILES: O=C(c1csc2=NCCn12)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C17H21N3OS2/c21-16(15-12-23-17-18-8-10-20(15)17)19-9-2-1-4-13(19)6-7-14-5-3-11-22-14/h3,5,11-13H,1-2,4,6-10H2
• InChIKey: ZJVBHGCJPINLTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-imidazo[2,1-b][1,3]thiazole-3-carbonyl}-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC传统名: 1-{5H,6H-imidazo[2,1-b][1,3]thiazole-3-carbonyl}-2-[2-(thiophen-2-yl)ethyl]piperidine
• 别名: 3-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}carbonyl)-5,6-dihydroimidazo[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): 2.931838
• LogD (pH = 7.4): 2.938631
• Log P: 2.9387183
• 摩尔折射率: 96.9566 cm^3
• 极化性: 36.664116 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.64
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 4