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

• ChemBase编号: 632961
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1(c(nnc1C1CCN(Cc2nc[nH]c2)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1CN1CCCCCC1)C1CCN(CC1)Cc1nc[nH]c1
• InChI: InChI=1S/C19H31N7/c1-24-18(14-25-8-4-2-3-5-9-25)22-23-19(24)16-6-10-26(11-7-16)13-17-12-20-15-21-17/h12,15-16H,2-11,13-14H2,1H3,(H,20,21)
• InChIKey: MMWKNYCWYMDTOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9198358
• LogD (pH = 7.4): 0.11720074
• Log P: 0.72466373
• 摩尔折射率: 105.9506 cm^3
• 极化性: 39.88565 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.74
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5