N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-(1-methylpiperidin-3-yl)propanamide

• ChemBase编号: 640011
• 分子式: C15H24N4OS
• 平均质量: 308.44226
• 单一同位素质量: 308.16708241
• SMILES: c12=NCCn1c(cs2)CNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCc1csc2=NCCn12
• InChI: InChI=1S/C15H24N4OS/c1-18-7-2-3-12(10-18)4-5-14(20)17-9-13-11-21-15-16-6-8-19(13)15/h11-12H,2-10H2,1H3,(H,17,20)
• InChIKey: FVAYQAWZBGUPAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-(1-methylpiperidin-3-yl)propanamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-3-(1-methylpiperidin-3-yl)propanamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-3-(1-methyl-3-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.678583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3409557
• LogD (pH = 7.4): -1.2537136
• Log P: 0.45484203
• 摩尔折射率: 88.5005 cm^3
• 极化性: 33.61918 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 0.3
• LOG S: -3.02
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 5