1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase编号: 585775
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: c12n(c(c(n1)C)CN1CC(C(=O)c3cc(OC(C)C)ccc3)CCC1)ccs2
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)Cc1c(C)nc2n1ccs2)C
• InChI: InChI=1S/C22H27N3O2S/c1-15(2)27-19-8-4-6-17(12-19)21(26)18-7-5-9-24(13-18)14-20-16(3)23-22-25(20)10-11-28-22/h4,6,8,10-12,15,18H,5,7,9,13-14H2,1-3H3
• InChIKey: UALLQIILTAZTKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-[3-(propan-2-yloxy)benzoyl]piperidine
• IUPAC传统名: 3-(3-isopropoxybenzoyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine
• 别名: (3-isopropoxyphenyl){1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.346369
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5707985
• LogD (pH = 7.4): 3.1249406
• Log P: 3.3849876
• 摩尔折射率: 124.1997 cm^3
• 极化性: 43.26722 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 4.46
• LOG S: -4.32
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5