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

• ChemBase编号: 337762
• 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(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C22H24N4O2/c1-14-4-3-5-17(12-14)19-13-23-25-20(19)16-8-10-26(11-9-16)22(28)18-7-6-15(2)24-21(18)27/h3-7,12-13,16H,8-11H2,1-2H3,(H,23,25)(H,24,27)
• InChIKey: SHMMYTJYJODHSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.751307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0245857
• LogD (pH = 7.4): 2.0244825
• Log P: 2.0246546
• 摩尔折射率: 112.1592 cm^3
• 极化性: 42.427635 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.81
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 3