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

• ChemBase编号: 431814
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(n(ccn1)CC)C1CCN(CC(=O)N2CCOCC2)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C16H26N4O2/c1-2-19-8-5-17-16(19)14-3-6-18(7-4-14)13-15(21)20-9-11-22-12-10-20/h5,8,14H,2-4,6-7,9-13H2,1H3
• InChIKey: JCIYYLUTARXVJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8796027
• LogD (pH = 7.4): -0.50992197
• Log P: -0.055157255
• 摩尔折射率: 85.5998 cm^3
• 极化性: 32.90676 Å^3
• 极化表面积: 50.6 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: 0.59
• LOG S: -1.94
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4