2-{2-[1-(5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 853254
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(C(=O)N2CC(c3n(CC(=O)N)ccn3)CCC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C18H20N6O3/c1-11-14(7-13(8-19)17(26)22-11)18(27)24-5-2-3-12(9-24)16-21-4-6-23(16)10-15(20)25/h4,6-7,12H,2-3,5,9-10H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: QHLOHQGQDNNYOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(5-cyano-2-methyl-6-oxo-1,6-dihydropyridine-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(5-cyano-2-methyl-6-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• 别名: 2-(2-{1-[(5-cyano-2-methyl-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-3-piperidinyl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 6.9596
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2141545
• LogD (pH = 7.4): -2.0912943
• Log P: -1.9342083
• 摩尔折射率: 98.374 cm^3
• 极化性: 36.38048 Å^3
• 极化表面积: 134.11 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: 5
• 质子供体: 2
• Log P: -2.32
• LOG S: -1.48
• 极化表面积: 137.87 Å^2
• 可自由旋转的化学键: 4