3-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 750974
• 分子式: C23H28N4O3S
• 平均质量: 440.55842
• 单一同位素质量: 440.18821178
• SMILES: c12nc(CC(=O)N3CC(CCC(=O)Nc4c(cc(cc4)OC)C)CCC3)cn1ccs2
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)Cc1cn2c(n1)scc2
• InChI: InChI=1S/C23H28N4O3S/c1-16-12-19(30-2)6-7-20(16)25-21(28)8-5-17-4-3-9-26(14-17)22(29)13-18-15-27-10-11-31-23(27)24-18/h6-7,10-12,15,17H,3-5,8-9,13-14H2,1-2H3,(H,25,28)
• InChIKey: AKTWEDNSHGSREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}acetyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-[1-(imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-3-piperidinyl]-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.018007
• LogD (pH = 7.4): 3.0313723
• Log P: 3.0315454
• 摩尔折射率: 133.3263 cm^3
• 极化性: 45.964783 Å^3
• 极化表面积: 75.94 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -5.73
• 极化表面积: 75.94 Å^2