6-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile

• ChemBase编号: 842229
• 分子式: C21H29N7
• 平均质量: 379.50186
• 单一同位素质量: 379.24844396
• SMILES: n1(c(nnc1C1CCN(c2nc(C#N)ccc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C21H29N7/c1-26-20(16-27-11-4-2-3-5-12-27)24-25-21(26)17-9-13-28(14-10-17)19-8-6-7-18(15-22)23-19/h6-8,17H,2-5,9-14,16H2,1H3
• InChIKey: BFVIHHKLMPFBKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• IUPAC传统名: 6-{4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile
• 别名: 6-{4-[5-(azepan-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.62275296
• LogD (pH = 7.4): 2.2307043
• Log P: 2.5470407
• 摩尔折射率: 112.9101 cm^3
• 极化性: 41.784935 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: 2.38
• LOG S: -3.26
• 极化表面积: 73.87 Å^2
• 可自由旋转的化学键: 4