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

• ChemBase编号: 702680
• 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)[nH]c(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)C(=O)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H20N4O2S/c1-12-8-9-14(17(24)20-12)18(25)21-13-5-4-10-23(11-13)19-22-15-6-2-3-7-16(15)26-19/h2-3,6-9,13H,4-5,10-11H2,1H3,(H,20,24)(H,21,25)
• InChIKey: LZUUMFCRAMHDOJ-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-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
• 别名: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.752296
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4222555
• LogD (pH = 7.4): 2.4225397
• Log P: 2.4227164
• 摩尔折射率: 102.9304 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: 1.1
• LOG S: -2.83
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3