4-methyl-2-oxo-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 460156
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCN(C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-15-19(13-23)21(27)24-14-20(15)22(28)26-10-8-25(9-11-26)18-7-6-16-4-2-3-5-17(16)12-18/h2-5,14,18H,6-12H2,1H3,(H,24,27)
• InChIKey: GHLQFMCNBBZIOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-oxo-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 4-methyl-2-oxo-5-[4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine-1-carbonyl]-1H-pyridine-3-carbonitrile
• 别名: 4-methyl-2-oxo-5-{[4-(1,2,3,4-tetrahydro-2-naphthalenyl)-1-piperazinyl]carbonyl}-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.9425035
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6490692
• LogD (pH = 7.4): 0.64765763
• Log P: 0.52054834
• 摩尔折射率: 107.9942 cm^3
• 极化性: 40.75621 Å^3
• 极化表面积: 76.44 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -3.29
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 2