4,6-dimethyl-2-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 381444
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(nnn(c1)C1CCN(c2c(c(cc(n2)C)C)C#N)CC1)C(=O)N1CCCCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C21H27N7O/c1-15-12-16(2)23-20(18(15)13-22)26-10-6-17(7-11-26)28-14-19(24-25-28)21(29)27-8-4-3-5-9-27/h12,14,17H,3-11H2,1-2H3
• InChIKey: NYNYRBIRKVNHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-{4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-{4-[4-(piperidin-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3040326
• LogD (pH = 7.4): 2.3494267
• Log P: 2.350038
• 摩尔折射率: 123.4207 cm^3
• 极化性: 41.205822 Å^3
• 极化表面积: 90.94 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: 5
• 质子供体: 0
• Log P: 0.85
• LOG S: -3.06
• 极化表面积: 90.94 Å^2
• 可自由旋转的化学键: 3