4-({1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}methyl)morpholine

• ChemBase编号: 405452
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(c(nc[nH]1)C)CN1CCC(CN2CCOCC2)CC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C15H26N4O/c1-13-15(17-12-16-13)11-18-4-2-14(3-5-18)10-19-6-8-20-9-7-19/h12,14H,2-11H2,1H3,(H,16,17)
• InChIKey: HPNFLUVEGVQVOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.11645028
• 摩尔折射率: 81.3681 cm^3
• 极化性: 31.449165 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
• Acid pKa: 14.055682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.9440956
• LogD (pH = 7.4): -1.4237309

Provided by Chembridge

• Log P: 0.05
• LOG S: -0.27
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1