1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-3-[3-(propan-2-yloxy)benzoyl]piperidine

• ChemBase编号: 347043
• 分子式: C22H25N3O3S
• 平均质量: 411.5172
• 单一同位素质量: 411.16166268
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(C(=O)c2cc(OC(C)C)ccc2)CCC1
• Canonical SMILES: CC(Oc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1c(C)nc2n1ccs2)C
• InChI: InChI=1S/C22H25N3O3S/c1-14(2)28-18-8-4-6-16(12-18)20(26)17-7-5-9-24(13-17)21(27)19-15(3)23-22-25(19)10-11-29-22/h4,6,8,10-12,14,17H,5,7,9,13H2,1-3H3
• InChIKey: JBOLYUZHTCXSKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.24189
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7407513
• LogD (pH = 7.4): 2.7415729
• Log P: 2.7415833
• 摩尔折射率: 124.5288 cm^3
• 极化性: 42.771317 Å^3
• 极化表面积: 63.91 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: 3.67
• LOG S: -5.1
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4