3-(4-methoxy-3,5-dimethylbenzoyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine

• ChemBase编号: 424149
• 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(c(c(c3)C)OC)C)CCC1)ccs2
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C22H27N3O2S/c1-14-10-18(11-15(2)21(14)27-4)20(26)17-6-5-7-24(12-17)13-19-16(3)23-22-25(19)8-9-28-22/h8-11,17H,5-7,12-13H2,1-4H3
• InChIKey: JJVXZXKKKPJBJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine
• IUPAC传统名: 3-(4-methoxy-3,5-dimethylbenzoyl)-1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidine
• 别名: (4-methoxy-3,5-dimethylphenyl){1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.731129
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7400761
• LogD (pH = 7.4): 3.336886
• Log P: 3.6384475
• 摩尔折射率: 125.1147 cm^3
• 极化性: 43.115612 Å^3
• 极化表面积: 46.84 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: 5
• 质子供体: 0
• Log P: 4.62
• LOG S: -4.4
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4