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

• ChemBase编号: 675823
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(c2c(C#N)cccn2)CCC1)C
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H27N7/c1-25-18(15-26-10-3-2-4-11-26)23-24-20(25)17-8-6-12-27(14-17)19-16(13-21)7-5-9-22-19/h5,7,9,17H,2-4,6,8,10-12,14-15H2,1H3
• InChIKey: ZBDDRDCLJSLLIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-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): 0.40859103
• LogD (pH = 7.4): 1.740226
• Log P: 1.872529
• 摩尔折射率: 108.5271 cm^3
• 极化性: 39.940006 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: 2.01
• LOG S: -2.84
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 4