N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 426891
• 分子式: C19H21ClN4O3
• 平均质量: 388.84804
• 单一同位素质量: 388.13021823
• SMILES: c1(C(=O)Nc2c(N3CC(CCC3)C)ccc(C(=O)N)c2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CC1CCCN(C1)c1ccc(cc1NC(=O)c1c[nH]c(=O)c(c1)Cl)C(=O)N
• InChI: InChI=1S/C19H21ClN4O3/c1-11-3-2-6-24(10-11)16-5-4-12(17(21)25)8-15(16)23-18(26)13-7-14(20)19(27)22-9-13/h4-5,7-9,11H,2-3,6,10H2,1H3,(H2,21,25)(H,22,27)(H,23,26)
• InChIKey: KJXLMCAJMONHKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[5-carbamoyl-2-(3-methylpiperidin-1-yl)phenyl]-5-chloro-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-5-chloro-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.740383
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.719503
• LogD (pH = 7.4): 1.7192547
• Log P: 1.7210264
• 摩尔折射率: 107.2337 cm^3
• 极化性: 38.76777 Å^3
• 极化表面积: 104.53 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: 3
• 质子供体: 3
• Log P: 1.83
• LOG S: -3.6
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4