5-[(2-ethylpiperidin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 314759
• 分子式: C23H30N4OS
• 平均质量: 410.5755
• 单一同位素质量: 410.2140326
• SMILES: c1(c(n2c(n1)scc2)CN1C(CC)CCCC1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: CCC1CCCCN1Cc1c(nc2n1ccs2)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C23H30N4OS/c1-3-19-11-7-8-13-26(19)17-20-21(24-23-27(20)15-16-29-23)22(28)25(2)14-12-18-9-5-4-6-10-18/h4-6,9-10,15-16,19H,3,7-8,11-14,17H2,1-2H3
• InChIKey: RJPSIUGNNJJLHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-ethylpiperidin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: 5-[(2-ethylpiperidin-1-yl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: 5-[(2-ethyl-1-piperidinyl)methyl]-N-methyl-N-(2-phenylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.835401
• LogD (pH = 7.4): 3.5726998
• Log P: 4.1410894
• 摩尔折射率: 130.8848 cm^3
• 极化性: 45.45621 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -3.44
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 6