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

• ChemBase编号: 820520
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(c(n2c(n1)scc2)CN1CC(C(=O)N)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H25N5O2S/c19-16(24)13-5-4-6-21(11-13)12-14-15(20-18-23(14)9-10-26-18)17(25)22-7-2-1-3-8-22/h9-10,13H,1-8,11-12H2,(H2,19,24)
• InChIKey: NIILJPHEUWVLDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[6-(piperidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.509511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.308929
• LogD (pH = 7.4): 0.2967819
• Log P: 0.610933
• 摩尔折射率: 112.6245 cm^3
• 极化性: 38.243668 Å^3
• 极化表面积: 83.94 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.44
• 极化表面积: 83.94 Å^2
• 可自由旋转的化学键: 4