2-[(1-acetylpiperidin-4-yl)oxy]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methoxybenzamide

• ChemBase编号: 314997
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: c12nc(cn1CCS2)CNC(=O)c1c(OC2CCN(C(=O)C)CC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1nc2n(c1)CCS2)OC1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H26N4O4S/c1-14(26)24-7-5-16(6-8-24)29-19-4-3-17(28-2)11-18(19)20(27)22-12-15-13-25-9-10-30-21(25)23-15/h3-4,11,13,16H,5-10,12H2,1-2H3,(H,22,27)
• InChIKey: VQFASAQETMDZHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methoxybenzamide
• IUPAC传统名: 2-[(1-acetylpiperidin-4-yl)oxy]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-methoxybenzamide
• 别名: 2-[(1-acetyl-4-piperidinyl)oxy]-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.5406885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7362895
• LogD (pH = 7.4): 0.77777064
• Log P: 0.77832794
• 摩尔折射率: 115.0901 cm^3
• 极化性: 43.966232 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -4.49
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5