6-[(4-benzylpiperidin-1-yl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 380533
• 分子式: C26H29N5O2S
• 平均质量: 475.60576
• 单一同位素质量: 475.20419619
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1CCC(Cc3ccccc3)CC1)cc(s2)C
• Canonical SMILES: Cc1cn2c(s1)nc(c2)CNC(=O)c1ccc([nH]c1=O)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H29N5O2S/c1-18-15-31-17-22(29-26(31)34-18)14-27-24(32)23-8-7-21(28-25(23)33)16-30-11-9-20(10-12-30)13-19-5-3-2-4-6-19/h2-8,15,17,20H,9-14,16H2,1H3,(H,27,32)(H,28,33)
• InChIKey: YLELPPARHAOOPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-benzylpiperidin-1-yl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(4-benzylpiperidin-1-yl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-[(4-benzyl-1-piperidinyl)methyl]-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.174765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3653276
• LogD (pH = 7.4): 2.1528451
• Log P: 2.8723164
• 摩尔折射率: 147.9158 cm^3
• 极化性: 51.033657 Å^3
• 极化表面积: 78.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -6.69
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 7