N-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 549641
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c12n(cc(n1)CNC(=O)c1ccc(CN3CCCCC3)cc1)c(cs2)C
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NCc1nc2n(c1)c(cs2)C
• InChI: InChI=1S/C20H24N4OS/c1-15-14-26-20-22-18(13-24(15)20)11-21-19(25)17-7-5-16(6-8-17)12-23-9-3-2-4-10-23/h5-8,13-14H,2-4,9-12H2,1H3,(H,21,25)
• InChIKey: OTAHMMJXJZSMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-4-(1-piperidinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.714528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5294567
• LogD (pH = 7.4): 1.1076531
• Log P: 2.6648364
• 摩尔折射率: 117.4123 cm^3
• 极化性: 39.83874 Å^3
• 极化表面积: 49.64 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: 4.01
• LOG S: -5.31
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5