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

• ChemBase编号: 865844
• 分子式: C23H31N5OS
• 平均质量: 425.59014
• 单一同位素质量: 425.22493164
• SMILES: c12n(c(c(n1)C)CN1CC(N3CCN(c4c(OC)cccc4)CC3)CCC1)ccs2
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C23H31N5OS/c1-18-21(28-14-15-30-23(28)24-18)17-25-9-5-6-19(16-25)26-10-12-27(13-11-26)20-7-3-4-8-22(20)29-2/h3-4,7-8,14-15,19H,5-6,9-13,16-17H2,1-2H3
• InChIKey: SAYCNTJYNINOMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-4-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]piperazine
• 别名: 5-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}methyl)-6-methylimidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.015538884
• LogD (pH = 7.4): 1.7988127
• Log P: 2.8507965
• 摩尔折射率: 134.7662 cm^3
• 极化性: 46.995644 Å^3
• 极化表面积: 36.25 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: 3.06
• LOG S: -3.24
• 极化表面积: 36.25 Å^2
• 可自由旋转的化学键: 4