1-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one

• ChemBase编号: 855497
• 分子式: C20H22ClN3O2S
• 平均质量: 403.92558
• 单一同位素质量: 403.11212564
• SMILES: c12nc(CC(=O)N3CC(Cc4cc(Cl)ccc4)(CO)CCC3)cn1ccs2
• Canonical SMILES: OCC1(CCCN(C1)C(=O)Cc1cn2c(n1)scc2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H22ClN3O2S/c21-16-4-1-3-15(9-16)11-20(14-25)5-2-6-24(13-20)18(26)10-17-12-23-7-8-27-19(23)22-17/h1,3-4,7-9,12,25H,2,5-6,10-11,13-14H2
• InChIKey: OJMDOXQJTLLWGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethan-1-one
• IUPAC传统名: 1-{3-[(3-chlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}-2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethanone
• 别名: [3-(3-chlorobenzyl)-1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.05963
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.938741
• LogD (pH = 7.4): 2.9520721
• Log P: 2.9522448
• 摩尔折射率: 118.3508 cm^3
• 极化性: 41.135414 Å^3
• 极化表面积: 57.84 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: 3.73
• LOG S: -4.9
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 5