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

• ChemBase编号: 735895
• 分子式: C17H27N7O
• 平均质量: 345.44258
• 单一同位素质量: 345.22770852
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(Cc2ncc[nH]2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ncc[nH]1)CN1CCOCC1
• InChI: InChI=1S/C17H27N7O/c1-22-16(13-23-7-9-25-10-8-23)20-21-17(22)14-3-2-6-24(11-14)12-15-18-4-5-19-15/h4-5,14H,2-3,6-13H2,1H3,(H,18,19)
• InChIKey: OMDMICHFPXPCIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618483
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2153642
• LogD (pH = 7.4): -0.8317301
• Log P: -0.6411695
• 摩尔折射率: 97.9773 cm^3
• 极化性: 36.91048 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: -0.06
• LOG S: -1.97
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 5