ethyl 4-[1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 376997
• 分子式: C19H29N5O3S
• 平均质量: 407.53026
• 单一同位素质量: 407.19911081
• SMILES: c12=NCCn1c(CC(=O)N1CC(N3CCN(C(=O)OCC)CC3)CCC1)cs2
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)Cc1csc2=NCCn12
• InChI: InChI=1S/C19H29N5O3S/c1-2-27-19(26)22-10-8-21(9-11-22)15-4-3-6-23(13-15)17(25)12-16-14-28-18-20-5-7-24(16)18/h14-15H,2-13H2,1H3
• InChIKey: GLPXIFRTVXGOHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(2-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-yl}acetyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-[1-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylacetyl)-3-piperidinyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7690887
• LogD (pH = 7.4): 0.021278406
• Log P: 0.12495716
• 摩尔折射率: 110.6049 cm^3
• 极化性: 42.20167 Å^3
• 极化表面积: 68.69 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: 0
• Log P: 1.7
• LOG S: -3.15
• 极化表面积: 68.69 Å^2
• 可自由旋转的化学键: 3