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

• ChemBase编号: 763203
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c1(nnn(c1)C1CCN(c2c(C#N)ccc(n2)C)CC1)C(=O)N1CCCCC1
• Canonical SMILES: N#Cc1ccc(nc1N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H25N7O/c1-15-5-6-16(13-21)19(22-15)25-11-7-17(8-12-25)27-14-18(23-24-27)20(28)26-9-3-2-4-10-26/h5-6,14,17H,2-4,7-12H2,1H3
• InChIKey: DDRWBPSDEHEUGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 6-methyl-2-{4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 6-methyl-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): 1.8317492
• LogD (pH = 7.4): 1.8365551
• Log P: 1.8366168
• 摩尔折射率: 118.3795 cm^3
• 极化性: 39.445885 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: 0.39
• LOG S: -2.56
• 极化表面积: 90.94 Å^2
• 可自由旋转的化学键: 3