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

• ChemBase编号: 420216
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(C(=O)N2C(CCn3nccc3)CCCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C18H24N4O2/c1-13-12-14(2)20-17(23)16(13)18(24)22-10-4-3-6-15(22)7-11-21-9-5-8-19-21/h5,8-9,12,15H,3-4,6-7,10-11H2,1-2H3,(H,20,23)
• InChIKey: FAVQYXILFRUOLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8894838
• LogD (pH = 7.4): 0.88953125
• Log P: 0.88962233
• 摩尔折射率: 105.5063 cm^3
• 极化性: 35.24416 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: 0.91
• LOG S: -2.37
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4