1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine

• ChemBase编号: 522829
• 分子式: C23H31N5S
• 平均质量: 409.59074
• 单一同位素质量: 409.23001702
• SMILES: c12n(c(c(n1)C)CN1CC(N3CCN(c4c(C)cccc4)CC3)CCC1)ccs2
• Canonical SMILES: Cc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C23H31N5S/c1-18-6-3-4-8-21(18)27-12-10-26(11-13-27)20-7-5-9-25(16-20)17-22-19(2)24-23-28(22)14-15-29-23/h3-4,6,8,14-15,20H,5,7,9-13,16-17H2,1-2H3
• InChIKey: INBJZXFSTMIDRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• IUPAC传统名: 1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]-4-(2-methylphenyl)piperazine
• 别名: 6-methyl-5-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}methyl)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): 0.5240968
• LogD (pH = 7.4): 2.3284569
• Log P: 3.521889
• 摩尔折射率: 133.3442 cm^3
• 极化性: 46.244877 Å^3
• 极化表面积: 27.02 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: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.04
• 极化表面积: 27.02 Å^2
• 可自由旋转的化学键: 4