4-({1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-2-yl}methyl)morpholine

• ChemBase编号: 685253
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: n1c(c[nH]c1C)CN1C(CN2CCOCC2)CCCC1
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C15H26N4O/c1-13-16-10-14(17-13)11-19-5-3-2-4-15(19)12-18-6-8-20-9-7-18/h10,15H,2-9,11-12H2,1H3,(H,16,17)
• InChIKey: WUOPFWPUVLZUOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2854843
• LogD (pH = 7.4): -0.12870574
• Log P: 0.71098644
• 摩尔折射率: 80.3798 cm^3
• 极化性: 31.447641 Å^3
• 极化表面积: 44.39 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: 1
• Log P: -0.43
• LOG S: 0.14
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4