1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 722728
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(=O)NCC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C1NCCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C17H23N5O2S/c23-14-4-8-20(9-5-18-14)12-13-15(19-17-22(13)10-11-25-17)16(24)21-6-2-1-3-7-21/h10-11H,1-9,12H2,(H,18,23)
• InChIKey: DRNAIFHYAIVFAN-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}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[6-(piperidin-1-ylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.82073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.94965625
• LogD (pH = 7.4): 0.08989162
• Log P: 0.14906207
• 摩尔折射率: 108.1083 cm^3
• 极化性: 36.41219 Å^3
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.98
• 极化表面积: 69.95 Å^2
• 可自由旋转的化学键: 3