N-(1-benzylpiperidin-4-yl)-7-oxo-2-(pyridine-3-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 375798
• 分子式: C26H27N5O3S
• 平均质量: 489.58928
• 单一同位素质量: 489.18346075
• SMILES: c12c(nc(s1)NC(=O)c1cnccc1)CC(C(=O)NC1CCN(Cc3ccccc3)CC1)CC2=O
• Canonical SMILES: O=C(C1CC(=O)c2c(C1)nc(s2)NC(=O)c1cccnc1)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H27N5O3S/c32-22-14-19(13-21-23(22)35-26(29-21)30-24(33)18-7-4-10-27-15-18)25(34)28-20-8-11-31(12-9-20)16-17-5-2-1-3-6-17/h1-7,10,15,19-20H,8-9,11-14,16H2,(H,28,34)(H,29,30,33)
• InChIKey: AKTVXRLEXKLRQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-7-oxo-2-(pyridine-3-amido)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-7-oxo-2-(pyridine-3-amido)-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-7-oxo-2-[(3-pyridinylcarbonyl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.978607
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5024023
• LogD (pH = 7.4): 1.2553154
• Log P: 1.8954924
• 摩尔折射率: 134.7678 cm^3
• 极化性: 51.0464 Å^3
• 极化表面积: 104.29 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: 2
• Log P: 1.44
• LOG S: -4.09
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6