4-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

• ChemBase编号: 616910
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c12c(NC(=O)N3CCC(c4ncc(cc4)C)(CC3)O)c(ccc1nsn2)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C19H21N5O2S/c1-12-3-6-15(20-11-12)19(26)7-9-24(10-8-19)18(25)21-16-13(2)4-5-14-17(16)23-27-22-14/h3-6,11,26H,7-10H2,1-2H3,(H,21,25)
• InChIKey: WYADIMHDHBZHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• 别名: 4-hydroxy-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.430237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5111234
• LogD (pH = 7.4): 2.6279423
• Log P: 2.629714
• 摩尔折射率: 105.6535 cm^3
• 极化性: 40.295246 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.23
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 2