5-chloro-4,6-dimethyl-3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 362767
• 分子式: C17H21ClN4O2
• 平均质量: 348.82724
• 单一同位素质量: 348.13530361
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C17H21ClN4O2/c1-10-13(16(23)20-11(2)14(10)18)17(24)22-7-4-12(5-8-22)15-19-6-9-21(15)3/h6,9,12H,4-5,7-8H2,1-3H3,(H,20,23)
• InChIKey: HUSYNGHUHGPLTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-4,6-dimethyl-3-[4-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-4,6-dimethyl-3-[4-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• 别名: 5-chloro-4,6-dimethyl-3-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 9.6722145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.01357E-4
• LogD (pH = 7.4): 0.66183376
• Log P: 0.6965179
• 摩尔折射率: 94.6409 cm^3
• 极化性: 35.202145 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 0.04
• LOG S: -3.09
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 2