N-(4-{4-[(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide

• ChemBase编号: 429216
• 分子式: C26H29N5O2S
• 平均质量: 475.60576
• 单一同位素质量: 475.20419619
• SMILES: c12n(cc(n1)CCNC1CCN(c3ccc(NC(=O)COc4ccccc4)cc3)CC1)ccs2
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCc1cn2c(n1)scc2)COc1ccccc1
• InChI: InChI=1S/C26H29N5O2S/c32-25(19-33-24-4-2-1-3-5-24)28-21-6-8-23(9-7-21)30-14-11-20(12-15-30)27-13-10-22-18-31-16-17-34-26(31)29-22/h1-9,16-18,20,27H,10-15,19H2,(H,28,32)
• InChIKey: FSIJDOVNYBOEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-[(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide
• IUPAC传统名: N-(4-{4-[(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)amino]piperidin-1-yl}phenyl)-2-phenoxyacetamide
• 别名: N-(4-{4-[(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)amino]-1-piperidinyl}phenyl)-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.789626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12005824
• LogD (pH = 7.4): 0.970947
• Log P: 3.3426244
• 摩尔折射率: 147.7123 cm^3
• 极化性: 51.46572 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.12
• LOG S: -6.44
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 9