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

• ChemBase编号: 557624
• 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)c1ccccc1)C(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-16-13-23-26(14-16)15-17-9-11-25(12-10-17)22(28)19-7-8-20(24-21(19)27)18-5-3-2-4-6-18/h2-8,13-14,17H,9-12,15H2,1H3,(H,24,27)
• InChIKey: UKFHMNAWEMEYDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109163
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7540504
• LogD (pH = 7.4): 1.7534313
• Log P: 1.7541838
• 摩尔折射率: 121.7019 cm^3
• 极化性: 41.059 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.9
• LOG S: -3.57
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4