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

• ChemBase编号: 834092
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c12n(c(c(n1)C)CN1CC(Cc3cc(OC)ccc3)(CO)CCC1)ccs2
• Canonical SMILES: OCC1(CCCN(C1)Cc1c(C)nc2n1ccs2)Cc1cccc(c1)OC
• InChI: InChI=1S/C21H27N3O2S/c1-16-19(24-9-10-27-20(24)22-16)13-23-8-4-7-21(14-23,15-25)12-17-5-3-6-18(11-17)26-2/h3,5-6,9-11,25H,4,7-8,12-15H2,1-2H3
• InChIKey: UYRFGDHITYGYRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.028110433
• LogD (pH = 7.4): 1.7969143
• Log P: 2.5192888
• 摩尔折射率: 120.4697 cm^3
• 极化性: 41.917286 Å^3
• 极化表面积: 50.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.71
• 极化表面积: 50.0 Å^2
• 可自由旋转的化学键: 5