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

• ChemBase编号: 647871
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2/c1-14-17(11-22)19(26)23-12-18(14)20(27)25-8-2-7-24(9-10-25)13-15-3-5-16(21)6-4-15/h3-6,12H,2,7-10,13H2,1H3,(H,23,26)
• InChIKey: SLKIYRPDVGLQOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.853421
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92652
• LogD (pH = 7.4): 0.2299451
• Log P: 0.17554858
• 摩尔折射率: 100.7402 cm^3
• 极化性: 37.640236 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: 0.62
• LOG S: -2.68
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 3