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

• ChemBase编号: 781463
• 分子式: C23H29N5O2S
• 平均质量: 439.57366
• 单一同位素质量: 439.20419619
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C23H29N5O2S/c1-17-21(28-14-15-31-23(28)24-17)22(29)27-9-5-6-18(16-27)25-10-12-26(13-11-25)19-7-3-4-8-20(19)30-2/h3-4,7-8,14-15,18H,5-6,9-13,16H2,1-2H3
• InChIKey: KCDHHAZAQYMVFG-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]thiazole-5-carbonyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-4-(1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidin-3-yl)piperazine
• 别名: 5-({3-[4-(2-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-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): 0.502445
• LogD (pH = 7.4): 1.9939702
• Log P: 2.207392
• 摩尔折射率: 135.0953 cm^3
• 极化性: 46.49015 Å^3
• 极化表面积: 53.32 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: 2.21
• LOG S: -4.09
• 极化表面积: 53.32 Å^2
• 可自由旋转的化学键: 3