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

• ChemBase编号: 853075
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2c[nH]c(=O)cc2)CCC1)c1ncccc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C19H20N6O2/c26-18-7-6-15(10-21-18)19(27)24-9-3-4-14(11-24)12-25-13-17(22-23-25)16-5-1-2-8-20-16/h1-2,5-8,10,13-14H,3-4,9,11-12H2,(H,21,26)
• InChIKey: BKSDJDLKMKSKTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6525915
• LogD (pH = 7.4): 0.652353
• Log P: 0.65260303
• 摩尔折射率: 111.396 cm^3
• 极化性: 38.90227 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: -0.18
• LOG S: -3.01
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 4