1-({4-methyl-5-[1-(2-methylpyridin-4-yl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

• ChemBase编号: 443865
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: n1(c(nnc1C1CCN(c2cc(ncc2)C)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C21H32N6/c1-17-15-19(7-10-22-17)27-13-8-18(9-14-27)21-24-23-20(25(21)2)16-26-11-5-3-4-6-12-26/h7,10,15,18H,3-6,8-9,11-14,16H2,1-2H3
• InChIKey: NPDLSXJPQMWQRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5299549
• LogD (pH = 7.4): 0.2704936
• Log P: 1.8420067
• 摩尔折射率: 111.8385 cm^3
• 极化性: 41.707893 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.41
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4