2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile

• ChemBase编号: 675924
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1(c(nnc1C1CCN(c2nccc(C#N)c2)CC1)CN1CCCCC1)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H27N7/c1-25-19(15-26-9-3-2-4-10-26)23-24-20(25)17-6-11-27(12-7-17)18-13-16(14-21)5-8-22-18/h5,8,13,17H,2-4,6-7,9-12,15H2,1H3
• InChIKey: CXPDCXRDGCOKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}isonicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.24727301
• LogD (pH = 7.4): 1.582639
• Log P: 1.7166216
• 摩尔折射率: 108.6811 cm^3
• 极化性: 39.938343 Å^3
• 极化表面积: 73.87 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: 0
• Log P: 1.71
• LOG S: -2.58
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 4