1-{5-[(4-benzylpiperidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-methyl-1,4-diazepane

• ChemBase编号: 619350
• 分子式: C25H33N5OS
• 平均质量: 451.62742
• 单一同位素质量: 451.2405817
• SMILES: c1(c(n2c(n1)scc2)CN1CCC(Cc2ccccc2)CC1)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)c1nc2n(c1CN1CCC(CC1)Cc1ccccc1)ccs2
• InChI: InChI=1S/C25H33N5OS/c1-27-10-5-11-29(15-14-27)24(31)23-22(30-16-17-32-25(30)26-23)19-28-12-8-21(9-13-28)18-20-6-3-2-4-7-20/h2-4,6-7,16-17,21H,5,8-15,18-19H2,1H3
• InChIKey: GMJUQNMCMMQHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-benzylpiperidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-methyl-1,4-diazepane
• IUPAC传统名: 1-{5-[(4-benzylpiperidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4-methyl-1,4-diazepane
• 别名: 5-[(4-benzyl-1-piperidinyl)methyl]-6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2305274
• LogD (pH = 7.4): 2.1147306
• Log P: 2.9613285
• 摩尔折射率: 142.7345 cm^3
• 极化性: 49.8624 Å^3
• 极化表面积: 44.09 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: 3.26
• LOG S: -3.26
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 5