5-{4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 820548
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(cc(c(=O)[nH]c1C)C#N)C(=O)N1CCN(Cc2cc(Cl)ccc2)CC1
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-13-17(10-15(11-21)18(25)22-13)19(26)24-7-5-23(6-8-24)12-14-3-2-4-16(20)9-14/h2-4,9-10H,5-8,12H2,1H3,(H,22,25)
• InChIKey: KMGJCOWHANTJON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-{4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl}-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
• 别名: 5-{[4-(3-chlorobenzyl)-1-piperazinyl]carbonyl}-6-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

理论计算性质

JChem

• Acid pKa: 6.957041
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49942827
• LogD (pH = 7.4): 0.7609009
• Log P: 0.9162574
• 摩尔折射率: 102.0003 cm^3
• 极化性: 37.99999 Å^3
• 极化表面积: 76.44 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: 4
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.88
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 3