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

• ChemBase编号: 586154
• 分子式: C19H31N7
• 平均质量: 357.49634
• 单一同位素质量: 357.26409403
• SMILES: n1(c(nnc1C1CCN(Cc2ncc[nH]2)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ncc[nH]1)CN1CCCCCC1
• InChI: InChI=1S/C19H31N7/c1-24-18(15-25-10-4-2-3-5-11-25)22-23-19(24)16-6-12-26(13-7-16)14-17-20-8-9-21-17/h8-9,16H,2-7,10-15H2,1H3,(H,20,21)
• InChIKey: FDFRZIXGXYLWGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618492
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.511875
• LogD (pH = 7.4): 0.27292457
• Log P: 0.7163583
• 摩尔折射率: 105.7998 cm^3
• 极化性: 39.886444 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: 1.6
• LOG S: -2.17
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 5