N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 762943
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c12nc(cn1CCS2)CNC(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C19H24N4OS/c24-18(20-12-17-14-23-10-11-25-19(23)21-17)16-6-4-15(5-7-16)13-22-8-2-1-3-9-22/h4-7,14H,1-3,8-13H2,(H,20,24)
• InChIKey: VIKODCLHVGDLNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-(piperidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.736617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5841313
• LogD (pH = 7.4): 1.0742562
• Log P: 2.631733
• 摩尔折射率: 103.1261 cm^3
• 极化性: 39.18837 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5