N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 553464
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2c(=O)cc([nH]c2)C)CCC1
• Canonical SMILES: Cc1[nH]cc(c(=O)c1)C(=O)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H20N4O2S/c1-12-9-16(24)14(10-20-12)18(25)21-13-5-4-8-23(11-13)19-22-15-6-2-3-7-17(15)26-19/h2-3,6-7,9-10,13H,4-5,8,11H2,1H3,(H,20,24)(H,21,25)
• InChIKey: RYAVEIICFALMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.130964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6791475
• LogD (pH = 7.4): 2.6795926
• Log P: 2.6796062
• 摩尔折射率: 102.5015 cm^3
• 极化性: 39.326477 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.69
• LOG S: -2.48
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3