3-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 447584
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(=O)[nH]c(cc1)C)C(=O)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)C)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-15-7-8-19(21(27)23-15)22(28)26-11-9-17(10-12-26)20-14-18(24-25-20)13-16-5-3-2-4-6-16/h2-8,14,17H,9-13H2,1H3,(H,23,27)(H,24,25)
• InChIKey: LAYLDNFBXKYDLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(5-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-6-methyl-1H-pyridin-2-one
• 别名: 3-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.751368
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8292357
• LogD (pH = 7.4): 1.8295405
• Log P: 1.8297178
• 摩尔折射率: 111.2952 cm^3
• 极化性: 41.06442 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.75
• LOG S: -3.44
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4