(1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-3-[(3-methoxyphenyl)methyl]piperidin-3-yl)methanol

• ChemBase编号: 769843
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(Cc2cc(OC)ccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1cn2c(n1)scc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H23N3O3S/c1-26-16-5-2-4-15(10-16)11-20(14-24)6-3-7-23(13-20)18(25)17-12-22-8-9-27-19(22)21-17/h2,4-5,8-10,12,24H,3,6-7,11,13-14H2,1H3
• InChIKey: PRXIFGKRPBFMDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.210332
• LogD (pH = 7.4): 2.2103631
• Log P: 2.2103636
• 摩尔折射率: 115.9578 cm^3
• 极化性: 39.738163 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.35
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5