5-benzyl-5-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 428911
• 分子式: C22H23N5O3S
• 平均质量: 437.51472
• 单一同位素质量: 437.15216062
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)Cc2nc3n(c2)ccs3)CC1)Cc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1)C1CCN(CC1)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C22H23N5O3S/c28-18(12-17-14-27-10-11-31-21(27)23-17)26-8-6-16(7-9-26)22(19(29)24-20(30)25-22)13-15-4-2-1-3-5-15/h1-5,10-11,14,16H,6-9,12-13H2,(H2,24,25,29,30)
• InChIKey: YBHYBXYFACOJQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-benzyl-5-[1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.165864
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5917659
• LogD (pH = 7.4): 1.6044157
• Log P: 1.6053244
• 摩尔折射率: 126.4683 cm^3
• 极化性: 44.051414 Å^3
• 极化表面积: 95.81 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: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -4.6
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 5