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

• ChemBase编号: 672008
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(c2nc3c(s2)cccc3)CCC1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc([nH]c1=O)CN1CCCC(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H20N4O2S/c20-17(24)14-8-7-13(21-18(14)25)11-23-9-3-4-12(10-23)19-22-15-5-1-2-6-16(15)26-19/h1-2,5-8,12H,3-4,9-11H2,(H2,20,24)(H,21,25)
• InChIKey: CKHLXASVWXUJPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.175357
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1007577
• LogD (pH = 7.4): 0.660062
• Log P: 1.349972
• 摩尔折射率: 102.185 cm^3
• 极化性: 39.640488 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.66
• 极化表面积: 92.08 Å^2
• 可自由旋转的化学键: 4