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

• ChemBase编号: 534351
• 分子式: C21H24N4O4S
• 平均质量: 428.50466
• 单一同位素质量: 428.15182627
• SMILES: c12nc(cn1ccs2)CNC(=O)c1cc(c(OC2CCN(C(=O)C)CC2)cc1)OC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C21H24N4O4S/c1-14(26)24-7-5-17(6-8-24)29-18-4-3-15(11-19(18)28-2)20(27)22-12-16-13-25-9-10-30-21(25)23-16/h3-4,9-11,13,17H,5-8,12H2,1-2H3,(H,22,27)
• InChIKey: MZQVCHOQUDSRCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.487799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.60188913
• LogD (pH = 7.4): 0.6117429
• Log P: 0.61187005
• 摩尔折射率: 124.2266 cm^3
• 极化性: 42.87958 Å^3
• 极化表面积: 85.17 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: 0.19
• LOG S: -4.45
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 5