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

• ChemBase编号: 685720
• 分子式: C22H28FN5S
• 平均质量: 413.5546232
• 单一同位素质量: 413.20494514
• SMILES: c12n(c(c(n1)C)CN1CC(N3CCN(c4ccc(cc4)F)CC3)CCC1)ccs2
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H28FN5S/c1-17-21(28-13-14-29-22(28)24-17)16-25-8-2-3-20(15-25)27-11-9-26(10-12-27)19-6-4-18(23)5-7-19/h4-7,13-14,20H,2-3,8-12,15-16H2,1H3
• InChIKey: DSWAEPPSBOJJAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-3-yl]piperazine
• 别名: 5-({3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}methyl)-6-methylimidazo[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): 0.20824425
• LogD (pH = 7.4): 2.0172005
• Log P: 3.1511695
• 摩尔折射率: 128.5194 cm^3
• 极化性: 44.136192 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: 3.5
• LOG S: -3.77
• 极化表面积: 27.02 Å^2
• 可自由旋转的化学键: 4