2-methyl-5-(3-{[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 384886
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)c3ncccc3)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCCC(C1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C20H22N6O2/c1-14-9-19(27)16(10-22-14)20(28)25-8-4-5-15(11-25)12-26-13-18(23-24-26)17-6-2-3-7-21-17/h2-3,6-7,9-10,13,15H,4-5,8,11-12H2,1H3,(H,22,27)
• InChIKey: YWGVUJUFRLRCSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-{[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-methyl-5-(3-{[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-1H-pyridin-4-one
• 别名: 2-methyl-5-[(3-{[4-(2-pyridinyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)carbonyl]-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.123669
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2637471
• LogD (pH = 7.4): 1.2637469
• Log P: 1.2637547
• 摩尔折射率: 116.8613 cm^3
• 极化性: 40.74223 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.65
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4