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

• ChemBase编号: 578851
• 分子式: C25H27N5O2S
• 平均质量: 461.57918
• 单一同位素质量: 461.18854613
• SMILES: c12n(cc(n1)CNC(=O)c1c(=O)[nH]c(cc1)CN1CCC(CC1)c1ccccc1)cc(s2)C
• Canonical SMILES: Cc1sc2n(c1)cc(n2)CNC(=O)c1ccc([nH]c1=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C25H27N5O2S/c1-17-14-30-16-21(28-25(30)33-17)13-26-23(31)22-8-7-20(27-24(22)32)15-29-11-9-19(10-12-29)18-5-3-2-4-6-18/h2-8,14,16,19H,9-13,15H2,1H3,(H,26,31)(H,27,32)
• InChIKey: RXZDARZSSMNJME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.175612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12097118
• LogD (pH = 7.4): 1.670285
• Log P: 2.4277477
• 摩尔折射率: 143.3148 cm^3
• 极化性: 49.193333 Å^3
• 极化表面积: 78.74 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: 5
• 质子供体: 2
• Log P: 2.44
• LOG S: -6.56
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 6