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

• ChemBase编号: 861280
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(n(ccn1)C)C1CCN(CC1)CCN1CCOCC1
• Canonical SMILES: Cn1ccnc1C1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C15H26N4O/c1-17-7-4-16-15(17)14-2-5-18(6-3-14)8-9-19-10-12-20-13-11-19/h4,7,14H,2-3,5-6,8-13H2,1H3
• InChIKey: WQEYLONOCWIZQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.357246
• LogD (pH = 7.4): -1.0992414
• Log P: 0.4882865
• 摩尔折射率: 81.1701 cm^3
• 极化性: 31.368793 Å^3
• 极化表面积: 33.53 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: 0
• Log P: 0.23
• LOG S: -0.42
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4