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

• ChemBase编号: 599020
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2nc[nH]c2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1c[nH]cn1)CN1CCOCC1
• InChI: InChI=1S/C17H27N7O/c1-22-16(12-23-5-7-25-8-6-23)20-21-17(22)14-3-2-4-24(10-14)11-15-9-18-13-19-15/h9,13-14H,2-8,10-12H2,1H3,(H,18,19)
• InChIKey: WHZKVSPDZOVBEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908642
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6451669
• LogD (pH = 7.4): -1.0508003
• Log P: -0.63286406
• 摩尔折射率: 98.1281 cm^3
• 极化性: 36.9097 Å^3
• 极化表面积: 75.1 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: 6
• 质子供体: 1
• Log P: -0.68
• LOG S: -1.44
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 5