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

• ChemBase编号: 330355
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H19FN4O2/c1-13-16(10-21)18(25)22-11-17(13)19(26)24-7-5-23(6-8-24)12-14-3-2-4-15(20)9-14/h2-4,9,11H,5-8,12H2,1H3,(H,22,25)
• InChIKey: QZJQKGAUAKURGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.0920253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.050541997
• LogD (pH = 7.4): 0.39470878
• Log P: 0.526227
• 摩尔折射率: 95.8748 cm^3
• 极化性: 35.806545 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: 0.28
• LOG S: -3.6
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 3