1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(morpholin-3-yl)ethan-1-one

• ChemBase编号: 751876
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: C(=O)(N1CCC(c2ncc[nH]2)CC1)CC1NCCOC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CC1COCCN1
• InChI: InChI=1S/C14H22N4O2/c19-13(9-12-10-20-8-5-15-12)18-6-1-11(2-7-18)14-16-3-4-17-14/h3-4,11-12,15H,1-2,5-10H2,(H,16,17)
• InChIKey: LFMMIYDUCQRGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(morpholin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1H-imidazol-2-yl)piperidin-1-yl]-2-(morpholin-3-yl)ethanone
• 别名: 3-{2-[4-(1H-imidazol-2-yl)-1-piperidinyl]-2-oxoethyl}morpholine

理论计算性质

JChem

• Acid pKa: 12.896142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.778794
• LogD (pH = 7.4): -1.3392714
• Log P: -0.7219094
• 摩尔折射率: 75.0294 cm^3
• 极化性: 29.388733 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.47
• LOG S: -1.28
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3