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

• ChemBase编号: 518849
• 分子式: C23H29N5OS
• 平均质量: 423.57426
• 单一同位素质量: 423.20928157
• SMILES: c1(c(n2c(n1)scc2)CN1CC(N(CC1)C)c1ccccc1)C(=O)N1CCCCC1
• Canonical SMILES: CN1CCN(CC1c1ccccc1)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H29N5OS/c1-25-12-13-26(16-19(25)18-8-4-2-5-9-18)17-20-21(24-23-28(20)14-15-30-23)22(29)27-10-6-3-7-11-27/h2,4-5,8-9,14-15,19H,3,6-7,10-13,16-17H2,1H3
• InChIKey: YIGBHCPNGVUMGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-phenyl-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-methyl-2-phenyl-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}piperazine
• 别名: 5-[(4-methyl-3-phenyl-1-piperazinyl)methyl]-6-(1-piperidinylcarbonyl)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): 0.44274098
• LogD (pH = 7.4): 2.1941347
• Log P: 2.8202174
• 摩尔折射率: 132.9073 cm^3
• 极化性: 46.253098 Å^3
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.75
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4